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Density: 1.7±0.1 g/cm3
Boiling Point: 173.8±13.0 °C at 760 mmHg
Vapour Pressure: 1.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.3±3.0 kJ/mol
Flash Point: 51.7±19.1 °C
Index of Refraction: 1.532
Molar Refractivity: 40.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0

ACD/LogP: 3.69
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 300.41
ACD/KOC (pH 5.5): 2066.10
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 300.41
ACD/KOC (pH 7.4): 2066.10
Polar Surface Area: 0 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 130.8±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 196.15 (Adapted Stein & Brown method) Melting Pt (deg C): -12.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.621 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 46.32 log Kow used: 3.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 439.72 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) : Bond Method : 6.77E-003 atm-m3/mole Group Method: Incomplete Henrys LC : 4.021E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) : Log Kow used: 3.31 (KowWin est) Log Kaw used: -0.558 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.868 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6551 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0517 (weeks ) Biowin4 (Primary Survey Model) : 3.8587 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3330 Biowin6 (MITI Non-Linear Model): 0.0139 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1354 Ready Biodegradability Prediction: NOHydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C): Vapor pressure (liquid/subcooled): 76 Pa (0.57 mm Hg) Log Koa (Koawin est ): 3.868 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.95E-008 Octanol/air (Koa) model: 1.81E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.43E-006 Mackay model : 3.16E-006 Octanol/air (Koa) model: 1.45E-007 Atmospheric Oxidation (25 deg C) : Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.3394 E-12 cm3/molecule-sec Half-Life = 1.283 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.391 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.022295 E-17 cm3/molecule-sec Half-Life = 51.402 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 2.29E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 230.3 Log Koc: 2.362 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) : Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.850 (BCF = 70.87) log Kow used: 3.31 (estimated) Volatilization from Water: Henry LC: 0.00677 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.671 hours Half-Life from Model Lake : 144.8 hours (6.034 days) Removal In Wastewater Treatment: Total removal: 74.01 percent Total biodegradation: 0.07 percent Total sludge adsorption: 5.98 percent Total to Air: 67.96 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 8.97 30 1000 Water 27.5 360 1000 Soil 62.7 720 1000 Sediment 0.833 3.24e+003 0 Persistence Time: 229 hr

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