ChemSpider 2D Image | ethyl 4-chloromethylbenzoate | C10H11ClO2

ethyl 4-chloromethylbenzoate

  • Molecular FormulaC10H11ClO2
  • Average mass198.646 Da
  • Monoisotopic mass198.044754 Da
  • ChemSpider ID243353

More details:

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

1201-90-7 [RN]
4-(Chlorométhyl)benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(chloromethyl)-, ethyl ester [ACD/Index Name]
Ethyl 4-(chloromethyl)benzoate [ACD/IUPAC Name]
ethyl 4-chloromethylbenzoate
Ethyl-4-(chlormethyl)benzoat [German] [ACD/IUPAC Name]
[1201-90-7] [RN]
4-(chloromethyl)benzoic acid ethyl ester
benzoic acid, 4-(chloromethyl), ethyl ester
Ethyl 4-Chloromethylbenzoate (en)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NSC124619 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 291.3±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.1±3.0 kJ/mol
    Flash Point: 142.3±18.1 °C
    Index of Refraction: 1.523
    Molar Refractivity: 52.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.00
    ACD/LogD (pH 5.5): 2.95
    ACD/BCF (pH 5.5): 102.76
    ACD/KOC (pH 5.5): 958.66
    ACD/LogD (pH 7.4): 2.95
    ACD/BCF (pH 7.4): 102.76
    ACD/KOC (pH 7.4): 958.66
    Polar Surface Area: 26 Å2
    Polarizability: 20.8±0.5 10-24cm3
    Surface Tension: 38.5±3.0 dyne/cm
    Molar Volume: 171.5±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00366  (Modified Grain method)
    Subcooled liquid VP: 0.00559 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):  96.14
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  138.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-005  atm-m3/mole
   Group Method:   1.81E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.951E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -3.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7158
   Biowin2 (Non-Linear Model)     :   0.9179
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7272  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6895  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4930
   Biowin6 (MITI Non-Linear Model):   0.3550
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5506
 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):  0.745 Pa (0.00559 mm Hg)
  Log Koa (Koawin est  ): 6.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.03E-006 
       Octanol/air (Koa) model:  4.43E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000145 
       Mackay model           :  0.000322 
       Octanol/air (Koa) model:  3.54E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6667 E-12 cm3/molecule-sec
      Half-Life =     4.011 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    48.132 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000234 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  447.5
      Log Koc:  2.651 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.745E-002  L/mol-sec
  Kb Half-Life at pH 8:     118.927  days   
  Kb Half-Life at pH 7:       3.256  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.703 (BCF = 50.45)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      457.3  hours   (19.06 days)
    Half-Life from Model Lake :       5107  hours   (212.8 days)

 Removal In Wastewater Treatment:
    Total removal:               6.94  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.71  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.61            96.3         1000       
   Water     18.3            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  0.546           8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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