ChemSpider 2D Image | Methyl 1-(4-chlorophenyl)cyclopropanecarboxylate | C11H11ClO2

Methyl 1-(4-chlorophenyl)cyclopropanecarboxylate

  • Molecular FormulaC11H11ClO2
  • Average mass210.657 Da
  • Monoisotopic mass210.044754 Da
  • ChemSpider ID16783942

More details:

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

1-(4-Chlorophényl)cyclopropanecarboxylate de méthyle [French] [ACD/IUPAC Name]
117252-05-8 [RN]
Cyclopropanecarboxylic acid, 1-(4-chlorophenyl)-, methyl ester [ACD/Index Name]
Methyl 1-(4-chlorophenyl)cyclopropanecarboxylate [ACD/IUPAC Name]
Methyl-1-(4-chlorphenyl)cyclopropancarboxylat [German] [ACD/IUPAC Name]
[117252-05-8] [RN]
Methyl1-(4-chlorophenyl)cyclopropane-1-carboxylate
Methyl1-(4-chlorophenyl)cyclopropanecarboxylate
METHYL-1-(4-CHLOROPHENYL)CYCLOPROPANECARBOXYLATE
MFCD11712292 [MDL number]
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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: 273.3±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.2±3.0 kJ/mol
    Flash Point: 128.3±20.8 °C
    Index of Refraction: 1.567
    Molar Refractivity: 54.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.63
    ACD/LogD (pH 5.5): 3.08
    ACD/BCF (pH 5.5): 128.87
    ACD/KOC (pH 5.5): 1127.34
    ACD/LogD (pH 7.4): 3.08
    ACD/BCF (pH 7.4): 128.87
    ACD/KOC (pH 7.4): 1127.34
    Polar Surface Area: 26 Å2
    Polarizability: 21.4±0.5 10-24cm3
    Surface Tension: 47.1±3.0 dyne/cm
    Molar Volume: 165.4±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  273.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00363  (Modified Grain method)
    Subcooled liquid VP: 0.00799 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  40.79
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.543 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.15E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.467E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -3.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4551
   Biowin2 (Non-Linear Model)     :   0.5886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4551  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4540  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5757
   Biowin6 (MITI Non-Linear Model):   0.5108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4299
 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):  1.07 Pa (0.00799 mm Hg)
  Log Koa (Koawin est  ): 6.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.82E-006 
       Octanol/air (Koa) model:  2.22E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000102 
       Mackay model           :  0.000225 
       Octanol/air (Koa) model:  0.000178 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9196 E-12 cm3/molecule-sec
      Half-Life =     5.572 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    66.863 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000163 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  742.1
      Log Koc:  2.870 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.271E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.728  years  
  Kb Half-Life at pH 7:      17.278  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.333 (BCF = 2.152)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  8.15E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      105.7  hours   (4.406 days)
    Half-Life from Model Lake :       1275  hours   (53.14 days)

 Removal In Wastewater Treatment:
    Total removal:              12.96  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.38  percent
    Total to Air:                0.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.02            134          1000       
   Water     17.5            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  1.21            8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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