ChemSpider 2D Image | 2,3,3-Trichloro-2-propen-1-yl 2-[(4-acetylphenyl)carbamoyl]benzoate | C19H14Cl3NO4

2,3,3-Trichloro-2-propen-1-yl 2-[(4-acetylphenyl)carbamoyl]benzoate

  • Molecular FormulaC19H14Cl3NO4
  • Average mass426.678 Da
  • Monoisotopic mass424.998840 Da
  • ChemSpider ID1066864

More details:

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

2,3,3-Trichlor-2-propen-1-yl-2-[(4-acetylphenyl)carbamoyl]benzoat [German] [ACD/IUPAC Name]
2,3,3-Trichloro-2-propen-1-yl 2-[(4-acetylphenyl)carbamoyl]benzoate [ACD/IUPAC Name]
2-[(4-Acétylphényl)carbamoyl]benzoate de 2,3,3-trichloro-2-propén-1-yle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[(4-acetylphenyl)amino]carbonyl]-, 2,3,3-trichloro-2-propen-1-yl ester [ACD/Index Name]
2,3,3-trichloroprop-2-enyl 2-[N-(4-acetylphenyl)carbamoyl]benzoate

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

Density: 1.4±0.1 g/cm3
Boiling Point: 533.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 276.7±30.1 °C
Index of Refraction: 1.631
Molar Refractivity: 106.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 5.35
ACD/BCF (pH 5.5): 6819.96
ACD/KOC (pH 5.5): 19311.34
ACD/LogD (pH 7.4): 5.35
ACD/BCF (pH 7.4): 6819.91
ACD/KOC (pH 7.4): 19311.17
Polar Surface Area: 72 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 298.1±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-011  (Modified Grain method)
    Subcooled liquid VP: 1.8E-009 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):  0.3624
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.73491 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.01E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.549E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -12.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6014
   Biowin2 (Non-Linear Model)     :   0.0919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8002  (months      )
   Biowin4 (Primary Survey Model) :   3.3425  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1497
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8128
 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):  2.4E-007 Pa (1.8E-009 mm Hg)
  Log Koa (Koawin est  ): 16.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.5 
       Octanol/air (Koa) model:  2.15E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.3356 E-12 cm3/molecule-sec
      Half-Life =     0.746 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.953 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003326 E-17 cm3/molecule-sec
      Half-Life =   344.528 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  777.6
      Log Koc:  2.891 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.083E-001  L/mol-sec
  Kb Half-Life at pH 8:      74.060  days   
  Kb Half-Life at pH 7:       2.028  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.851 (BCF = 70.92)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  7.01E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.725E+011  hours   (7.189E+009 days)
    Half-Life from Model Lake : 1.882E+012  hours   (7.842E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.41e-005       17.9         1000       
   Water     7.88            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  6.16            1.3e+004     0          
     Persistence Time: 3.05e+003 hr

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