ChemSpider 2D Image | Isobutyl 2,2-dichloropropanoate | C7H12Cl2O2

Isobutyl 2,2-dichloropropanoate

  • Molecular FormulaC7H12Cl2O2
  • Average mass199.075 Da
  • Monoisotopic mass198.021439 Da
  • ChemSpider ID2981629

More details:






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

2,2-Dichloropropanoate d'isobutyle [French] [ACD/IUPAC Name]
Isobutyl 2,2-dichloropropanoate [ACD/IUPAC Name]
Isobutyl-2,2-dichlorpropanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2,2-dichloro-, 2-methylpropyl ester [ACD/Index Name]
100911-21-5 [RN]
2-methylpropyl 2,2-dichloropropanoate
MFCD01098499

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

ZINC00154598 [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: 204.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.0±3.0 kJ/mol
Flash Point: 72.1±20.8 °C
Index of Refraction: 1.450
Molar Refractivity: 45.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 71.98
ACD/KOC (pH 5.5): 743.04
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 71.98
ACD/KOC (pH 7.4): 743.04
Polar Surface Area: 26 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 31.6±3.0 dyne/cm
Molar Volume: 170.8±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  182.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.872  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  59.09
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  294.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.76E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.866E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -2.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.929
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4202
   Biowin2 (Non-Linear Model)     :   0.2373
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3410  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4348  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5334
   Biowin6 (MITI Non-Linear Model):   0.2198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2658
 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):  106 Pa (0.792 mm Hg)
  Log Koa (Koawin est  ): 5.929
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.84E-008 
       Octanol/air (Koa) model:  2.08E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.03E-006 
       Mackay model           :  2.27E-006 
       Octanol/air (Koa) model:  1.67E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.6738 E-12 cm3/molecule-sec
      Half-Life =     2.911 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    34.937 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.65E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  77.03
      Log Koc:  1.887 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.989E+002  L/mol-sec
  Kb Half-Life at pH 8:      38.650  minutes
  Kb Half-Life at pH 7:       6.442  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.892 (BCF = 77.9)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  6.76E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.66  hours
    Half-Life from Model Lake :      267.3  hours   (11.14 days)

 Removal In Wastewater Treatment:
    Total removal:              13.34  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  percent
    Total to Air:                3.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.1             69.9         1000       
   Water     15.2            900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  0.809           8.1e+003     0          
     Persistence Time: 997 hr




                    

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