(Bromomethyl)cyclopropane C4H7Br structure

C4H7Br structure
Molecular Formula C4H7Br
Average mass 135.002 Da
Density 1.5±0.1 g/cm3
Boiling Point 106.0±0.0 °C at 760 mmHg
Flash Point 41.7±0.0 °C
Molar Refractivity 26.3±0.3 cm3
Polarizability 10.4±0.5 10-24cm3
Surface Tension 37.6±3.0 dyne/cm
Molar Volume 87.5±3.0 cm3

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

Density: 1.5±0.1 g/cm3
Boiling Point: 106.0±0.0 °C at 760 mmHg
Vapour Pressure: 33.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.1±3.0 kJ/mol
Flash Point: 41.7±0.0 °C
Index of Refraction: 1.512
Molar Refractivity: 26.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.05
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.76
ACD/KOC (pH 5.5): 336.06
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.76
ACD/KOC (pH 7.4): 336.06
Polar Surface Area: 0 Å2
Polarizability: 10.4±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 87.5±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) = 2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 106.04 (Adapted Stein & Brown method)
 Melting Pt (deg C): -56.16 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 33.7 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 691.5
 log Kow used: 2.46 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1212.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.76E-003 atm-m3/mole
 Group Method: 2.23E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 8.657E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.46 (KowWin est)
 Log Kaw used: -0.446 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.906
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6371
 Biowin2 (Non-Linear Model) : 0.0338
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9298 (weeks )
 Biowin4 (Primary Survey Model) : 3.6883 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5086
 Biowin6 (MITI Non-Linear Model): 0.2396
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.0206
 Ready Biodegradability Prediction: YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 4.25E+003 Pa (31.9 mm Hg)
 Log Koa (Koawin est ): 2.906
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.05E-010 
 Octanol/air (Koa) model: 1.98E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.55E-008 
 Mackay model : 5.64E-008 
 Octanol/air (Koa) model: 1.58E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.4052 E-12 cm3/molecule-sec
 Half-Life = 26.397 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.1E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 82.53
 Log Koc: 1.917 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 5.966E-011 L/mol-sec
 Kb Half-Life at pH 8: 3.681E+008 years 
 Kb Half-Life at pH 7: 3.681E+009 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.197 (BCF = 15.73)
 log Kow used: 2.46 (estimated)

 Volatilization from Water:
 Henry LC: 0.00223 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.491 hours
 Half-Life from Model Lake : 113.7 hours (4.737 days)

 Removal In Wastewater Treatment:
 Total removal: 48.44 percent
 Total biodegradation: 0.06 percent
 Total sludge adsorption: 1.96 percent
 Total to Air: 46.42 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 30.1 634 1000 
 Water 30.6 360 1000 
 Soil 39.2 720 1000 
 Sediment 0.2 3.24e+003 0 
 Persistence Time: 217 hr


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