ChemSpider 2D Image | 2-[(5-Methyl-4-phenyl-1,3-oxazol-2-yl)carbonyl]-N-[3-(trifluoromethyl)phenyl]hydrazinecarboxamide | C19H15F3N4O3

2-[(5-Methyl-4-phenyl-1,3-oxazol-2-yl)carbonyl]-N-[3-(trifluoromethyl)phenyl]hydrazinecarboxamide

  • Molecular FormulaC19H15F3N4O3
  • Average mass404.343 Da
  • Monoisotopic mass404.109619 Da
  • ChemSpider ID2021251

More details:

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

2-[(5-Methyl-4-phenyl-1,3-oxazol-2-yl)carbonyl]-N-[3-(trifluormethyl)phenyl]hydrazincarboxamid [German] [ACD/IUPAC Name]
2-[(5-Methyl-4-phenyl-1,3-oxazol-2-yl)carbonyl]-N-[3-(trifluoromethyl)phenyl]hydrazinecarboxamide [ACD/IUPAC Name]
2-[(5-Méthyl-4-phényl-1,3-oxazol-2-yl)carbonyl]-N-[3-(trifluorométhyl)phényl]hydrazinecarboxamide [French] [ACD/IUPAC Name]
2-Oxazolecarboxylic acid, 5-methyl-4-phenyl-, 2-[[[3-(trifluoromethyl)phenyl]amino]carbonyl]hydrazide [ACD/Index Name]
N1-[3-(trifluoromethyl)phenyl]-2-[(5-methyl-4-phenyl-1,3-oxazol-2-yl)carbonyl]hydrazine-1-carboxamide
1-[(5-METHYL-4-PHENYL-1,3-OXAZOLE-2-CARBONYL)AMINO]-3-[3-(TRIFLUOROMETHYL)PHENYL]UREA

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

ZINC01039421 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.585
Molar Refractivity: 97.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 89.42
ACD/KOC (pH 5.5): 867.46
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 79.27
ACD/KOC (pH 7.4): 768.99
Polar Surface Area: 96 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 290.7±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.14E-013  (Modified Grain method)
    Subcooled liquid VP: 1.83E-010 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):  3.361
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.158 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.19E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.719E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -16.673  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2174
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7398  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9263  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6962
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1764
 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):  2.44E-008 Pa (1.83E-010 mm Hg)
  Log Koa (Koawin est  ): 20.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  123 
       Octanol/air (Koa) model:  3.11E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.0787 E-12 cm3/molecule-sec
      Half-Life =     0.561 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.727 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    :  1.066E+005
      Log Koc:  5.028 

 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 = 1.944 (BCF = 87.94)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  5.19E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.268E+015  hours   (9.452E+013 days)
    Half-Life from Model Lake : 2.475E+016  hours   (1.031E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       7.86e-009       13.5         1000       
   Water     4.98            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.446           3.89e+004    0          
     Persistence Time: 7.47e+003 hr

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