ChemSpider 2D Image | Propyl 2,3-dichloropropanoate | C6H10Cl2O2

Propyl 2,3-dichloropropanoate

  • Molecular FormulaC6H10Cl2O2
  • Average mass185.048 Da
  • Monoisotopic mass184.005783 Da
  • ChemSpider ID459924

More details:

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

2,3-Dichloropropanoate de propyle [French] [ACD/IUPAC Name]
Propanoic acid, 2,3-dichloro-, propyl ester [ACD/Index Name]
Propyl 2,3-dichloropropanoate [ACD/IUPAC Name]
Propyl-2,3-dichlorpropanoat [German] [ACD/IUPAC Name]
89876-46-0 [RN]
MFCD20629186

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

Density: 1.2±0.1 g/cm3
Boiling Point: 214.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.0±3.0 kJ/mol
Flash Point: 84.2±20.8 °C
Index of Refraction: 1.448
Molar Refractivity: 41.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.52
ACD/KOC (pH 5.5): 333.68
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.52
ACD/KOC (pH 7.4): 333.68
Polar Surface Area: 26 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 154.2±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  214.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.172  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  586.4
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1140.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.142E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -2.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.962
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6108
   Biowin2 (Non-Linear Model)     :   0.6802
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5841  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6085  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6055
   Biowin6 (MITI Non-Linear Model):   0.3916
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8112
 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):  21.2 Pa (0.159 mm Hg)
  Log Koa (Koawin est  ): 4.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-007 
       Octanol/air (Koa) model:  2.25E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.11E-006 
       Mackay model           :  1.13E-005 
       Octanol/air (Koa) model:  1.8E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6750 E-12 cm3/molecule-sec
      Half-Life =     3.999 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    47.983 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.22E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.63
      Log Koc:  1.824 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.986E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.013  days   
  Kb Half-Life at pH 7:      20.127  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.056 (BCF = 11.38)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  5.09E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      17.04  hours
    Half-Life from Model Lake :      299.9  hours   (12.5 days)

 Removal In Wastewater Treatment:
    Total removal:               5.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  percent
    Total to Air:                2.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.57            96           1000       
   Water     24.5            900          1000       
   Soil      71.8            1.8e+003     1000       
   Sediment  0.138           8.1e+003     0          
     Persistence Time: 755 hr

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