ChemSpider 2D Image | Benzyl 2-chloropropanoate | C10H11ClO2

Benzyl 2-chloropropanoate

  • Molecular FormulaC10H11ClO2
  • Average mass198.646 Da
  • Monoisotopic mass198.044754 Da
  • ChemSpider ID487555

More details:

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

2-Chloropropanoate de benzyle [French] [ACD/IUPAC Name]
Benzyl 2-chloropropanoate [ACD/IUPAC Name]
Benzyl-2-chlorpropanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-chloro-, phenylmethyl ester [ACD/Index Name]
2-Chloropropionic acid, benzyl ester
748154-72-5 [RN]
81577-34-6 [RN]
MFCD20621914

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

Density: 1.2±0.1 g/cm3
Boiling Point: 263.4±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.1±3.0 kJ/mol
Flash Point: 121.9±15.8 °C
Index of Refraction: 1.518
Molar Refractivity: 51.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 49.20
ACD/KOC (pH 5.5): 565.89
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 49.20
ACD/KOC (pH 7.4): 565.89
Polar Surface Area: 26 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 170.5±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0146  (Modified Grain method)
    Subcooled liquid VP: 0.0149 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):  198.3
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  169.74 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 :   6.62E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.924E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -3.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.318
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8439
   Biowin2 (Non-Linear Model)     :   0.9854
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7492  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6944  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4011
   Biowin6 (MITI Non-Linear Model):   0.2677
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4816
 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):  1.99 Pa (0.0149 mm Hg)
  Log Koa (Koawin est  ): 6.318
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E-006 
       Octanol/air (Koa) model:  5.11E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.45E-005 
       Mackay model           :  0.000121 
       Octanol/air (Koa) model:  4.08E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.0566 E-12 cm3/molecule-sec
      Half-Life =     1.766 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.192 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.77E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  407.7
      Log Koc:  2.610 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.573E+001  L/mol-sec
  Kb Half-Life at pH 8:      12.240  hours  
  Kb Half-Life at pH 7:       5.100  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.419 (BCF = 26.27)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  6.62E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      126.1  hours   (5.254 days)
    Half-Life from Model Lake :       1494  hours   (62.24 days)

 Removal In Wastewater Treatment:
    Total removal:               4.40  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.93  percent
    Total to Air:                0.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.33            42.4         1000       
   Water     20.6            900          1000       
   Soil      77.8            1.8e+003     1000       
   Sediment  0.274           8.1e+003     0          
     Persistence Time: 986 hr

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