1-(Bromomethyl)-2-methylcyclopentene C7H11Br structure

C7H11Br structure
Molecular Formula C7H11Br
Average mass 175.066 Da
Density 1.3±0.1 g/cm3
Boiling Point 163.3±19.0 °C at 760 mmHg
Flash Point 49.0±13.0 °C
Molar Refractivity 39.8±0.3 cm3
Polarizability 15.8±0.5 10-24cm3
Surface Tension 31.7±3.0 dyne/cm
Molar Volume 132.2±3.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 163.3±19.0 °C at 760 mmHg
Vapour Pressure: 2.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.3±3.0 kJ/mol
Flash Point: 49.0±13.0 °C
Index of Refraction: 1.514
Molar Refractivity: 39.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 255.78
ACD/KOC (pH 5.5): 1841.43
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 255.78
ACD/KOC (pH 7.4): 1841.43
Polar Surface Area: 0 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 132.2±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) = 3.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 182.40 (Adapted Stein & Brown method)
Melting Pt (deg C): -5.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.18 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 26.77
log Kow used: 3.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 220.6 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Vinyl/Allyl Halides
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.51E-002 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.015E-002 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.91 (KowWin est)
Log Kaw used: 0.011 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.899
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6180
Biowin2 (Non-Linear Model) : 0.0194
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8412 (weeks )
Biowin4 (Primary Survey Model) : 3.6305 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3971
Biowin6 (MITI Non-Linear Model): 0.1272
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7815
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): 144 Pa (1.08 mm Hg)
Log Koa (Koawin est ): 3.899
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.08E-008 
Octanol/air (Koa) model: 1.95E-009 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.52E-007 
Mackay model : 1.67E-006 
Octanol/air (Koa) model: 1.56E-007 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 86.3724 E-12 cm3/molecule-sec
Half-Life = 0.124 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.486 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 79.852493 E-17 cm3/molecule-sec
Half-Life = 0.014 Days (at 7E11 mol/cm3)
Half-Life = 20.666 Min
Fraction sorbed to airborne particulates (phi): 1.21E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 228.9
Log Koc: 2.360 
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 = 2.309 (BCF = 203.6)
log Kow used: 3.91 (estimated)
Volatilization from Water:
Henry LC: 0.0251 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.381 hours
Half-Life from Model Lake : 126 hours (5.25 days)
Removal In Wastewater Treatment:
Total removal: 91.87 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 15.96 percent
Total to Air: 75.83 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.138 0.309 1000 
Water 28.4 360 1000 
Soil 68.5 720 1000 
Sediment 2.97 3.24e+003 0 
Persistence Time: 217 hr

Click to predict properties on the Chemicalize site

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