ChemSpider 2D Image | NS3694 | C15H10ClF3N2O3

NS3694

  • Molecular FormulaC15H10ClF3N2O3
  • Average mass358.700 Da
  • Monoisotopic mass358.033203 Da
  • ChemSpider ID8284595

More details:

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

426834-38-0 [RN]
4-Chlor-2-({[3-(trifluormethyl)phenyl]carbamoyl}amino)benzoesäure [German] [ACD/IUPAC Name]
4-Chloro-2-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)benzoic acid [ACD/IUPAC Name]
4-chloro-2-[[oxo-[3-(trifluoromethyl)anilino]methyl]amino]benzoic acid
4-Chloro-2-[3-(3-trifluoromethyl-phenyl)-ureido]benzoic acid
Acide 4-chloro-2-({[3-(trifluorométhyl)phényl]carbamoyl}amino)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-chloro-2-[[[[3-(trifluoromethyl)phenyl]amino]carbonyl]amino]- [ACD/Index Name]
MFCD00249000 [MDL number]
NS 3694
NS3694
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

N7787_SIGMA [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 378.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.1±3.0 kJ/mol
Flash Point: 182.7±27.9 °C
Index of Refraction: 1.638
Molar Refractivity: 81.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.20
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 119.39
ACD/KOC (pH 5.5): 368.29
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 5.06
ACD/KOC (pH 7.4): 15.62
Polar Surface Area: 78 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 227.8±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.23E-010  (Modified Grain method)
    Subcooled liquid VP: 7.35E-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):  0.1173
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012324 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.714E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -12.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0508
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7748  (months      )
   Biowin4 (Primary Survey Model) :   2.8982  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1378
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0314
 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):  9.8E-006 Pa (7.35E-008 mm Hg)
  Log Koa (Koawin est  ): 17.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.306 
       Octanol/air (Koa) model:  1.23E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.0865 E-12 cm3/molecule-sec
      Half-Life =     0.591 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.097 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1285
      Log Koc:  3.109 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.701E+010  hours   (3.209E+009 days)
    Half-Life from Model Lake : 8.401E+011  hours   (3.5E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              87.89  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.15  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       8.02e-007       14.2         1000       
   Water     4.17            1.44e+003    1000       
   Soil      62.1            2.88e+003    1000       
   Sediment  33.8            1.3e+004     0          
     Persistence Time: 4.24e+003 hr

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