(2E)-5-Bromo-2-pentene C5H9Br structure

Flashcard maker : Candace Young

Molecular Formula C5H9Br
Average mass 149.029 Da
Density 1.3±0.1 g/cm3
Boiling Point 129.5±9.0 °C at 760 mmHg
Flash Point 28.5±10.2 °C
Molar Refractivity 33.0±0.3 cm3
Polarizability 13.1±0.5 10-24cm3
Surface Tension 27.7±3.0 dyne/cm
Molar Volume 117.9±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 129.5±9.0 °C at 760 mmHg
Vapour Pressure: 12.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.2±3.0 kJ/mol
Flash Point: 28.5±10.2 °C
Index of Refraction: 1.472
Molar Refractivity: 33.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 53.99
ACD/KOC (pH 5.5): 604.76
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 53.99
ACD/KOC (pH 7.4): 604.76
Polar Surface Area: 0 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 27.7±3.0 dyne/cm
Molar Volume: 117.9±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) = 2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 132.53 (Adapted Stein & Brown method)
 Melting Pt (deg C): -54.30 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 11 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 243.2
 log Kow used: 2.93 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 535.99 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.32E-002 atm-m3/mole
 Group Method: 4.99E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 8.869E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.93 (KowWin est)
 Log Kaw used: -0.023 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.953
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7389
 Biowin2 (Non-Linear Model) : 0.1535
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1971 (weeks )
 Biowin4 (Primary Survey Model) : 3.9372 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4771
 Biowin6 (MITI Non-Linear Model): 0.1982
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7028
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.36E+003 Pa (10.2 mm Hg)
 Log Koa (Koawin est ): 2.953
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.21E-009 
 Octanol/air (Koa) model: 2.2E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.97E-008 
 Mackay model : 1.76E-007 
 Octanol/air (Koa) model: 1.76E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 57.2873 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 64.8873 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 2.240 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 1.978 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 1.28E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 149
 Log Koc: 2.173 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.553 (BCF = 35.69)
 log Kow used: 2.93 (estimated)

 Volatilization from Water:
 Henry LC: 0.00499 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.389 hours
 Half-Life from Model Lake : 117.5 hours (4.896 days)

 Removal In Wastewater Treatment:
 Total removal: 67.23 percent
 Total biodegradation: 0.06 percent
 Total sludge adsorption: 3.16 percent
 Total to Air: 64.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.88 1.44 1000 
 Water 38.2 360 1000 
 Soil 60.4 720 1000 
 Sediment 0.561 3.24e+003 0 
 Persistence Time: 166 hr




 

Click to predict properties on the Chemicalize site

Get instant access to
all materials

Become a Member