ChemSpider 2D Image | 2-(4-Chlorobenzoyl)-N-[3-(trifluoromethyl)phenyl]hydrazinecarboxamide | C15H11ClF3N3O2

2-(4-Chlorobenzoyl)-N-[3-(trifluoromethyl)phenyl]hydrazinecarboxamide

  • Molecular FormulaC15H11ClF3N3O2
  • Average mass357.715 Da
  • Monoisotopic mass357.049194 Da
  • ChemSpider ID1751647

More details:

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

2-(4-Chlorbenzoyl)-N-[3-(trifluormethyl)phenyl]hydrazincarboxamid [German] [ACD/IUPAC Name]
2-(4-Chlorobenzoyl)-N-[3-(trifluoromethyl)phenyl]hydrazinecarboxamide [ACD/IUPAC Name]
2-(4-Chlorobenzoyl)-N-[3-(trifluorométhyl)phényl]hydrazinecarboxamide [French] [ACD/IUPAC Name]
Benzoic acid, 4-chloro-, 2-[[[3-(trifluoromethyl)phenyl]amino]carbonyl]hydrazide [ACD/Index Name]

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

ZINC03226645 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.589
Molar Refractivity: 82.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 135.77
ACD/KOC (pH 5.5): 1170.08
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 131.22
ACD/KOC (pH 7.4): 1130.89
Polar Surface Area: 70 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 245.0±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-010  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  3.205
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.365 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.48E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.232E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -12.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1256
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6891  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8919  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6010
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3296
 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):  2.24E-006 Pa (1.68E-008 mm Hg)
  Log Koa (Koawin est  ): 16.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34 
       Octanol/air (Koa) model:  1.06E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.7057 E-12 cm3/molecule-sec
      Half-Life =     1.388 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.657 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5101
      Log Koc:  3.708 

 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 = 2.221 (BCF = 166.3)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.48E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.182E+011  hours   (1.326E+010 days)
    Half-Life from Model Lake : 3.471E+012  hours   (1.446E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       4.58e-007       33.3         1000       
   Water     4.29            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  1.05            3.89e+004    0          
     Persistence Time: 7.93e+003 hr

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