ChemSpider 2D Image | Propyl 4-[(trichloroacetyl)amino]benzoate | C12H12Cl3NO3

Propyl 4-[(trichloroacetyl)amino]benzoate

  • Molecular FormulaC12H12Cl3NO3
  • Average mass324.588 Da
  • Monoisotopic mass322.988281 Da
  • ChemSpider ID1695622

More details:

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

4-[(2,2,2-Trichloroacétyl)amino]benzoate de propyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(2,2,2-trichloroacetyl)amino]-, propyl ester [ACD/Index Name]
Propyl 4-[(trichloroacetyl)amino]benzoate [ACD/IUPAC Name]
Propyl-4-[(trichloracetyl)amino]benzoat [German] [ACD/IUPAC Name]
349425-12-3 [RN]
4-(2,2,2-Trichloro-acetylamino)-benzoic acid propyl ester
benzoic acid, 4-[(trichloroacetyl)amino]-, propyl ester
MFCD02039127
propyl 4-(2,2,2-trichloroacetamido)benzoate
propyl 4-[(2,2,2-trichloroacetyl)amino]benzoate

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

ZINC02950603 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 425.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.0±3.0 kJ/mol
    Flash Point: 210.8±28.7 °C
    Index of Refraction: 1.583
    Molar Refractivity: 76.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.73
    ACD/LogD (pH 5.5): 4.35
    ACD/BCF (pH 5.5): 1192.86
    ACD/KOC (pH 5.5): 5543.92
    ACD/LogD (pH 7.4): 4.35
    ACD/BCF (pH 7.4): 1189.75
    ACD/KOC (pH 7.4): 5529.47
    Polar Surface Area: 55 Å2
    Polarizability: 30.2±0.5 10-24cm3
    Surface Tension: 50.2±3.0 dyne/cm
    Molar Volume: 227.6±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.79E-008  (Modified Grain method)
    Subcooled liquid VP: 2.38E-006 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):  1.855
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.742 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.563E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -9.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4592
   Biowin2 (Non-Linear Model)     :   0.1080
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8362  (months      )
   Biowin4 (Primary Survey Model) :   3.3585  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4198
   Biowin6 (MITI Non-Linear Model):   0.0248
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3475
 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):  0.000317 Pa (2.38E-006 mm Hg)
  Log Koa (Koawin est  ): 14.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00945 
       Octanol/air (Koa) model:  39.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.255 
       Mackay model           :  0.431 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1681 E-12 cm3/molecule-sec
      Half-Life =     1.492 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.906 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.343 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  267.6
      Log Koc:  2.428 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.614 (BCF = 411.6)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.447E+008  hours   (1.436E+007 days)
    Half-Life from Model Lake : 3.761E+009  hours   (1.567E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       2e-005          35.8         1000       
   Water     8.06            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  4.98            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

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