ChemSpider 2D Image | (Bromomethyl)cyclopentane | C6H11Br

(Bromomethyl)cyclopentane

  • Molecular FormulaC6H11Br
  • Average mass163.055 Da
  • Monoisotopic mass162.004410 Da
  • ChemSpider ID10417632

More details:

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

(Brommethyl)cyclopentan [German] [ACD/IUPAC Name]
(Bromomethyl)cyclopentane [ACD/IUPAC Name]
(Bromométhyl)cyclopentane [French] [ACD/IUPAC Name]
3814-30-0 [RN]
Cyclopentane, (bromomethyl)- [ACD/Index Name]
MFCD09263483 [MDL number]
(Bromomethyl)cyclopentane (en)
(bromomethyl)cyclopentane(rs20009066)
(Bromomethyl)cyclopentane|Cyclopentylmethyl bromide
[3814-30-0] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 154.0±8.0 °C at 760 mmHg
Vapour Pressure: 4.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.5±3.0 kJ/mol
Flash Point: 58.8±13.6 °C
Index of Refraction: 1.489
Molar Refractivity: 35.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 178.62
ACD/KOC (pH 5.5): 1424.10
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 178.62
ACD/KOC (pH 7.4): 1424.10
Polar Surface Area: 0 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 123.0±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  155.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -33.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.96  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  75.64
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  319.05 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:   4.45E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.123E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -0.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.651
      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)    :   0.4646
   Biowin6 (MITI Non-Linear Model):   0.1837
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7806
 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):  484 Pa (3.63 mm Hg)
  Log Koa (Koawin est  ): 3.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2E-009 
       Octanol/air (Koa) model:  1.1E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.24E-007 
       Mackay model           :  4.96E-007 
       Octanol/air (Koa) model:  8.79E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.8031 E-12 cm3/molecule-sec
      Half-Life =     2.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.722 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.6E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  280.7
      Log Koc:  2.448 

 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 = 1.953 (BCF = 89.77)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  0.00445 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.471  hours
    Half-Life from Model Lake :      123.1  hours   (5.13 days)

 Removal In Wastewater Treatment:
    Total removal:              66.41  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     8.32  percent
    Total to Air:               58.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.97            53.4         1000       
   Water     21.2            360          1000       
   Soil      69              720          1000       
   Sediment  0.85            3.24e+003    0          
     Persistence Time: 299 hr

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