ChemSpider 2D Image | 1,1,1-Trichloro-2-propanyl benzoate | C10H9Cl3O2

1,1,1-Trichloro-2-propanyl benzoate

  • Molecular FormulaC10H9Cl3O2
  • Average mass267.536 Da
  • Monoisotopic mass265.966827 Da
  • ChemSpider ID495453

More details:

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

1,1,1-Trichlor-2-propanyl-benzoat [German] [ACD/IUPAC Name]
1,1,1-Trichloro-2-propanyl benzoate [ACD/IUPAC Name]
2-Propanol, 1,1,1-trichloro-, benzoate [ACD/Index Name]
Benzoate de 1,1,1-trichloro-2-propanyle [French] [ACD/IUPAC Name]
Benzoic acid, (2,2,2-trichloro-1-methylethyl) ester
1,1,1-trichloropropan-2-yl benzoate
2,2,2-trichloro-1-methylethyl benzoate
62486-24-2 [RN]
MFCD00100737 [MDL number]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 318.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.0±3.0 kJ/mol
Flash Point: 127.1±26.9 °C
Index of Refraction: 1.546
Molar Refractivity: 61.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 730.76
ACD/KOC (pH 5.5): 3903.85
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 730.76
ACD/KOC (pH 7.4): 3903.85
Polar Surface Area: 26 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 194.9±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00159  (Modified Grain method)
    Subcooled liquid VP: 0.00375 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):  6.035
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.825 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-006  atm-m3/mole
   Group Method:   2.18E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.275E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -3.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4043
   Biowin2 (Non-Linear Model)     :   0.1003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0385  (months      )
   Biowin4 (Primary Survey Model) :   3.2403  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3217
   Biowin6 (MITI Non-Linear Model):   0.0230
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1253
 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):  0.5 Pa (0.00375 mm Hg)
  Log Koa (Koawin est  ): 8.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6E-006 
       Octanol/air (Koa) model:  2.77E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000217 
       Mackay model           :  0.00048 
       Octanol/air (Koa) model:  0.00221 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1589 E-12 cm3/molecule-sec
      Half-Life =     4.954 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    59.452 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000348 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  974.1
      Log Koc:  2.989 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-002  L/mol-sec
  Kb Half-Life at pH 8:     282.672  days   
  Kb Half-Life at pH 7:       7.739  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.451 (BCF = 282.6)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        441  hours   (18.37 days)
    Half-Life from Model Lake :       4948  hours   (206.2 days)

 Removal In Wastewater Treatment:
    Total removal:              34.40  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.97  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.08            119          1000       
   Water     12.7            1.44e+003    1000       
   Soil      81.5            2.88e+003    1000       
   Sediment  4.74            1.3e+004     0          
     Persistence Time: 1.79e+003 hr

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