ChemSpider 2D Image | 2-Methyl-2-butanyl dichloroacetate | C7H12Cl2O2

2-Methyl-2-butanyl dichloroacetate

  • Molecular FormulaC7H12Cl2O2
  • Average mass199.075 Da
  • Monoisotopic mass198.021439 Da
  • ChemSpider ID4938049

More details:






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

2-Methyl-2-butanyl dichloroacetate [ACD/IUPAC Name]
2-Methyl-2-butanyl-dichloracetat [German] [ACD/IUPAC Name]
Acetic acid, 2,2-dichloro-, 1,1-dimethylpropyl ester [ACD/Index Name]
Acetic acid, dichloro, 1,1-dimethylpropyl ester
Dichloroacétate de 2-méthyl-2-butanyle [French] [ACD/IUPAC Name]
90380-53-3 [RN]
ACETIC ACID, DICHLORO-, 1,1-DIMETHYLPROPYL ESTER
MFCD20625350

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): 2.73
ACD/BCF (pH 5.5): 69.80
ACD/KOC (pH 5.5): 726.87
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 69.80
ACD/KOC (pH 7.4): 726.87
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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  204.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.294  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  236.2
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  876.77 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]:  3.260E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -2.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.219
      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):  35.9 Pa (0.269 mm Hg)
  Log Koa (Koawin est  ): 5.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.36E-008 
       Octanol/air (Koa) model:  4.06E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.02E-006 
       Mackay model           :  6.69E-006 
       Octanol/air (Koa) model:  3.25E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7375 E-12 cm3/molecule-sec
      Half-Life =     6.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    73.871 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.86E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  81.95
      Log Koc:  1.914 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.312E+001  L/mol-sec
  Kb Half-Life at pH 8:       8.329  hours  
  Kb Half-Life at pH 7:       3.470  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.349 (BCF = 22.33)
       log Kow used: 2.66 (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:               6.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.46  percent
    Total to Air:                3.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.59            148          1000       
   Water     19.1            900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  0.212           8.1e+003     0          
     Persistence Time: 860 hr




                    

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