ChemSpider 2D Image | Methyl 2,4,5-trichlorophenyl carbonate | C8H5Cl3O3

Methyl 2,4,5-trichlorophenyl carbonate

  • Molecular FormulaC8H5Cl3O3
  • Average mass255.482 Da
  • Monoisotopic mass253.930420 Da
  • ChemSpider ID309401

More details:

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

Carbonate de méthyle et de 2,4,5-trichlorophényle [French] [ACD/IUPAC Name]
Carbonic acid, methyl 2,4,5-trichlorophenyl ester [ACD/Index Name]
Methyl 2,4,5-trichlorophenyl carbonate [ACD/IUPAC Name]
Methyl-2,4,5-trichlorphenylcarbonat [German] [ACD/IUPAC Name]
7507-37-1 [RN]
CARBONICACID, METHYL 2,4,5-TRICHLOROPHENYL ESTER

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

NSC407971 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 326.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.9±3.0 kJ/mol
Flash Point: 140.8±26.9 °C
Index of Refraction: 1.551
Molar Refractivity: 54.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 331.17
ACD/KOC (pH 5.5): 2215.40
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 331.17
ACD/KOC (pH 7.4): 2215.40
Polar Surface Area: 36 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 169.3±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000926  (Modified Grain method)
    Subcooled liquid VP: 0.00118 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):  28.42
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.607 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.33E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.095E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -2.419  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0787
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0148  (months      )
   Biowin4 (Primary Survey Model) :   2.9831  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0126
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6412
 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):  0.157 Pa (0.00118 mm Hg)
  Log Koa (Koawin est  ): 5.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E-005 
       Octanol/air (Koa) model:  1.55E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000688 
       Mackay model           :  0.00152 
       Octanol/air (Koa) model:  1.24E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4245 E-12 cm3/molecule-sec
      Half-Life =    25.195 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  796.9
      Log Koc:  2.901 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.906 (BCF = 80.45)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  9.33E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.66  hours
    Half-Life from Model Lake :      261.2  hours   (10.89 days)

 Removal In Wastewater Treatment:
    Total removal:              14.50  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.18  percent
    Total to Air:                4.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.77            605          1000       
   Water     11.3            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  0.721           1.3e+004     0          
     Persistence Time: 1.47e+003 hr

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