ChemSpider 2D Image | N~2~-Phenyl-N~1~-[3-(trifluoromethyl)phenyl]-1H-imidazole-1,2-dicarboxamide | C18H13F3N4O2

N2-Phenyl-N1-[3-(trifluoromethyl)phenyl]-1H-imidazole-1,2-dicarboxamide

  • Molecular FormulaC18H13F3N4O2
  • Average mass374.317 Da
  • Monoisotopic mass374.099060 Da
  • ChemSpider ID2331328

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

1H-Imidazole-1,2-dicarboxamide, N2-phenyl-N1-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
N2-Phenyl-N1-[3-(trifluormethyl)phenyl]-1H-imidazol-1,2-dicarboxamid [German] [ACD/IUPAC Name]
N2-Phenyl-N1-[3-(trifluoromethyl)phenyl]-1H-imidazole-1,2-dicarboxamide [ACD/IUPAC Name]
N2-Phényl-N1-[3-(trifluorométhyl)phényl]-1H-imidazole-1,2-dicarboxamide [French] [ACD/IUPAC Name]
1-(N-META-TRIFLUOROMETHYLPHENYL)-2-(N-PHENYL)IMIDAZOLE-1,2-DICARBOXAMIDE
1-(N-m-Trifluoromethylphenyl)-2-(N-phenyl)imidazole-1,2-dicarboxamide
139109-16-3 [RN]
1H-Imidazole-1,2-dicarboxamide, N(sup 2)-phenyl-N(sup 1)-(3-(trifluoromethyl)phenyl)-
1H-IMIDAZOLE-1,2-DICARBOXAMIDE,N(SUP 2)-PHENYL-N(SUP 1)-(3-(TRIFLUOROMETHYL)PHENYL)-
1H-Imidazole-1,2-dicarboxamide,N2-phenyl-N1-[3-(trifluoromethyl)phenyl]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 5360027 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.603
Molar Refractivity: 92.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 50.25
ACD/KOC (pH 5.5): 574.51
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 50.23
ACD/KOC (pH 7.4): 574.29
Polar Surface Area: 76 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 46.3±7.0 dyne/cm
Molar Volume: 270.3±7.0 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):  610.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.2E-014  (Modified Grain method)
    Subcooled liquid VP: 3.86E-011 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):  5.745
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45725 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.58E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.887E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -10.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.950
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3872
   Biowin2 (Non-Linear Model)     :   0.0297
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8268  (months      )
   Biowin4 (Primary Survey Model) :   3.2436  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1323
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5633
 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):  5.15E-009 Pa (3.86E-011 mm Hg)
  Log Koa (Koawin est  ): 13.950
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  583 
       Octanol/air (Koa) model:  21.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.6891 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.483 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2041
      Log Koc:  3.310 

 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 = 1.901 (BCF = 79.64)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.722E+009  hours   (7.173E+007 days)
    Half-Life from Model Lake : 1.878E+010  hours   (7.825E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       0.0587          4.97         1000       
   Water     11.7            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  0.743           1.3e+004     0          
     Persistence Time: 2.12e+003 hr




                    

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