ChemSpider 2D Image | 1-Bromo-2-methylcyclopentane | C6H11Br

1-Bromo-2-methylcyclopentane

  • Molecular FormulaC6H11Br
  • Average mass163.055 Da
  • Monoisotopic mass162.004410 Da
  • ChemSpider ID19274695

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Brom-2-methylcyclopentan [German] [ACD/IUPAC Name]
1-Bromo-2-methylcyclopentane [ACD/IUPAC Name]
1-Bromo-2-méthylcyclopentane [French] [ACD/IUPAC Name]
Cyclopentane, 1-bromo-2-methyl- [ACD/Index Name]
31201-11-3 [RN]
3814-30-0 [RN]
MFCD16092391

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

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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