ChemSpider 2D Image | (Chloromethyl)cyclopentane | C6H11Cl

(Chloromethyl)cyclopentane

  • Molecular FormulaC6H11Cl
  • Average mass118.604 Da
  • Monoisotopic mass118.054932 Da
  • ChemSpider ID11616537

More details:

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

(Chlormethyl)cyclopentan [German] [ACD/IUPAC Name]
(Chloromethyl)cyclopentane [ACD/IUPAC Name]
(Chlorométhyl)cyclopentane [French] [ACD/IUPAC Name]
13988-39-1 [RN]
Cyclopentane, (chloromethyl)- [ACD/Index Name]
(CHLOROMETHYL)CYCLOPENTANE|(CHLOROMETHYL)CYCLOPENTANE
chloromethylcyclopentane
MFCD11646276
OTAVA-BB 1366561

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 144.6±9.0 °C at 760 mmHg
    Vapour Pressure: 6.4±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 36.6±3.0 kJ/mol
    Flash Point: 35.3±6.2 °C
    Index of Refraction: 1.451
    Molar Refractivity: 32.6±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.00
    ACD/LogD (pH 5.5): 3.13
    ACD/BCF (pH 5.5): 139.84
    ACD/KOC (pH 5.5): 1195.25
    ACD/LogD (pH 7.4): 3.13
    ACD/BCF (pH 7.4): 139.84
    ACD/KOC (pH 7.4): 1195.25
    Polar Surface Area: 0 Å2
    Polarizability: 12.9±0.5 10-24cm3
    Surface Tension: 29.8±3.0 dyne/cm
    Molar Volume: 121.2±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  143.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -52.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.44  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  138.2
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  443.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-002  atm-m3/mole
   Group Method:   4.99E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.143E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -0.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5797
   Biowin2 (Non-Linear Model)     :   0.3709
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7639  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5760  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5011
   Biowin6 (MITI Non-Linear Model):   0.4277
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4068
 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):  665 Pa (4.99 mm Hg)
  Log Koa (Koawin est  ): 3.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.51E-009 
       Octanol/air (Koa) model:  9.23E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.63E-007 
       Mackay model           :  3.61E-007 
       Octanol/air (Koa) model:  7.38E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7302 E-12 cm3/molecule-sec
      Half-Life =     2.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.135 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.62E-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 :  4.128E-015  L/mol-sec
  Kb Half-Life at pH 8: 5.320E+012  years  
  Kb Half-Life at pH 7: 5.320E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.884 (BCF = 76.59)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  0.0149 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.154  hours
    Half-Life from Model Lake :      103.9  hours   (4.33 days)

 Removal In Wastewater Treatment:
    Total removal:              85.95  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     5.95  percent
    Total to Air:               79.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       17              54.3         1000       
   Water     33              360          1000       
   Soil      48.9            720          1000       
   Sediment  1.1             3.24e+003    0          
     Persistence Time: 188 hr

    Click to predict properties on the Chemicalize site


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