ChemSpider 2D Image | 2-({[3-(Trifluoromethyl)phenyl]carbamoyl}amino)benzamide | C15H12F3N3O2

2-({[3-(Trifluoromethyl)phenyl]carbamoyl}amino)benzamide

  • Molecular FormulaC15H12F3N3O2
  • Average mass323.270 Da
  • Monoisotopic mass323.088165 Da
  • ChemSpider ID270830

More details:

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

2-({[3-(Trifluormethyl)phenyl]carbamoyl}amino)benzamid [German] [ACD/IUPAC Name]
2-({[3-(Trifluoromethyl)phenyl]carbamoyl}amino)benzamide [ACD/IUPAC Name]
2-({[3-(Trifluorométhyl)phényl]carbamoyl}amino)benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-[[[[3-(trifluoromethyl)phenyl]amino]carbonyl]amino]- [ACD/Index Name]
2-[({[3-(trifluoromethyl)phenyl]amino}carbonyl)amino]benzamide
2-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
2-[3-(3-Trifluoromethyl-phenyl)-ureido]-benzamide
501095-70-1 [RN]
MFCD00248833

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

NSC204019 [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: 366.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.3±3.0 kJ/mol
    Flash Point: 175.3±27.9 °C
    Index of Refraction: 1.630
    Molar Refractivity: 79.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.85
    ACD/LogD (pH 5.5): 3.09
    ACD/BCF (pH 5.5): 130.89
    ACD/KOC (pH 5.5): 1139.98
    ACD/LogD (pH 7.4): 3.09
    ACD/BCF (pH 7.4): 130.89
    ACD/KOC (pH 7.4): 1139.94
    Polar Surface Area: 84 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 222.1±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.45E-010  (Modified Grain method)
    Subcooled liquid VP: 4.04E-008 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):  13.72
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.51197 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.380E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -13.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2834
   Biowin2 (Non-Linear Model)     :   0.0104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9176  (months      )
   Biowin4 (Primary Survey Model) :   3.3124  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0051
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4952
 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):  5.39E-006 Pa (4.04E-008 mm Hg)
  Log Koa (Koawin est  ): 17.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.557 
       Octanol/air (Koa) model:  3.02E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.3420 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.831 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2823
      Log Koc:  3.451 

 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 = 1.838 (BCF = 68.83)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.652E+012  hours   (1.105E+011 days)
    Half-Life from Model Lake : 2.893E+013  hours   (1.205E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       6.09e-008       5.66         1000       
   Water     9.64            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.502           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement