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1-Bromo-2-methylcyclopentane C6H11Br structure

Flashcard maker : Paulina Ratliff

C6H11Br structure
Molecular Formula C6H11Br
Average mass 163.055 Da
Density 1.3±0.1 g/cm3
Boiling Point 149.2±9.0 °C at 760 mmHg
Flash Point 49.6±8.4 °C
Molar Refractivity 35.6±0.3 cm3
Polarizability 14.1±0.5 10-24cm3
Surface Tension 30.6±3.0 dyne/cm
Molar Volume 123.1±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: 149.2±9.0 °C at 760 mmHg
Vapour Pressure: 5.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.0±3.0 kJ/mol
Flash Point: 49.6±8.4 °C
Index of Refraction: 1.490
Molar Refractivity: 35.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 126.22
ACD/KOC (pH 5.5): 1110.73
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 126.22
ACD/KOC (pH 7.4): 1110.73
Polar Surface Area: 0 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 30.6±3.0 dyne/cm
Molar Volume: 123.1±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) = 3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 149.48 (Adapted Stein & Brown method)
 Melting Pt (deg C): -37.85 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.25 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 87.4
 log Kow used: 3.37 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 332.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.54E-002 atm-m3/mole
 Group Method: 4.35E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.289E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.37 (KowWin est)
 Log Kaw used: -0.201 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.571
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6237
 Biowin2 (Non-Linear Model) : 0.0230
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8678 (weeks )
 Biowin4 (Primary Survey Model) : 3.6479 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4083
 Biowin6 (MITI Non-Linear Model): 0.0938
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8345
 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): 644 Pa (4.83 mm Hg)
 Log Koa (Koawin est ): 3.571
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.66E-009 
 Octanol/air (Koa) model: 9.14E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.68E-007 
 Mackay model : 3.73E-007 
 Octanol/air (Koa) model: 7.31E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.5426 E-12 cm3/molecule-sec
 Half-Life = 3.019 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 36.230 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.7E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 240.2
 Log Koc: 2.381 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.130E-011 L/mol-sec
 Kb Half-Life at pH 8: 1.031E+009 years 
 Kb Half-Life at pH 7: 1.031E+010 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.897 (BCF = 78.8)
 log Kow used: 3.37 (estimated)

 Volatilization from Water:
 Henry LC: 0.00435 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.475 hours
 Half-Life from Model Lake : 123.2 hours (5.132 days)

 Removal In Wastewater Treatment:
 Total removal: 65.56 percent
 Total biodegradation: 0.08 percent
 Total sludge adsorption: 7.18 percent
 Total to Air: 58.30 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 11.1 72.5 1000 
 Water 21.9 360 1000 
 Soil 66.3 720 1000 
 Sediment 0.747 3.24e+003 0 
 Persistence Time: 290 hr




 

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