ChemSpider 2D Image | (2-Bromoethyl)cyclopentane | C7H13Br

(2-Bromoethyl)cyclopentane

  • Molecular FormulaC7H13Br
  • Average mass177.082 Da
  • Monoisotopic mass176.020050 Da
  • ChemSpider ID12287433

More details:

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

(2-Bromethyl)cyclopentan [German] [ACD/IUPAC Name]
(2-Bromoethyl)cyclopentane [ACD/IUPAC Name]
(2-Bromoéthyl)cyclopentane [French] [ACD/IUPAC Name]
Cyclopentane, (2-bromoethyl)- [ACD/Index Name]
(2-Bromoethyl)-cyclopentane
(2-BROMOETHYL)CYCLOPENTANE|(2-BROMOETHYL)CYCLOPENTANE
(Bromoethyl)cyclopentane
[18928-94-4] [RN]
18928-94-4 [RN]
2-bromoethylcyclopentane
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 177.1±8.0 °C at 760 mmHg
    Vapour Pressure: 1.4±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 39.6±3.0 kJ/mol
    Flash Point: 68.5±13.6 °C
    Index of Refraction: 1.487
    Molar Refractivity: 40.1±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.71
    ACD/LogD (pH 5.5): 4.01
    ACD/BCF (pH 5.5): 661.42
    ACD/KOC (pH 5.5): 3634.94
    ACD/LogD (pH 7.4): 4.01
    ACD/BCF (pH 7.4): 661.42
    ACD/KOC (pH 7.4): 3634.94
    Polar Surface Area: 0 Å2
    Polarizability: 15.9±0.5 10-24cm3
    Surface Tension: 33.9±3.0 dyne/cm
    Molar Volume: 139.5±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  177.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  24.72
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  100.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-002  atm-m3/mole
   Group Method:   6.29E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.414E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -0.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.017
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6171
   Biowin2 (Non-Linear Model)     :   0.0189
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8368  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6276  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4722
   Biowin6 (MITI Non-Linear Model):   0.1874
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8065
 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):  183 Pa (1.37 mm Hg)
  Log Koa (Koawin est  ): 4.017
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E-008 
       Octanol/air (Koa) model:  2.55E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.93E-007 
       Mackay model           :  1.31E-006 
       Octanol/air (Koa) model:  2.04E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.7780 E-12 cm3/molecule-sec
      Half-Life =     1.578 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.937 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.54E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  517.8
      Log Koc:  2.714 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.837E-009  L/mol-sec
  Kb Half-Life at pH 8: 7.743E+006  years  
  Kb Half-Life at pH 7: 7.743E+007  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.331 (BCF = 214.4)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  0.00629 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.482  hours
    Half-Life from Model Lake :      127.7  hours   (5.323 days)

 Removal In Wastewater Treatment:
    Total removal:              76.08  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:    19.29  percent
    Total to Air:               56.65  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.61            37.9         1000       
   Water     17.7            360          1000       
   Soil      74.7            720          1000       
   Sediment  1.98            3.24e+003    0          
     Persistence Time: 353 hr

    Click to predict properties on the Chemicalize site


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