ChemSpider 2D Image | N-(2,3-Dimethylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]hydrazinecarboxamide | C18H17F4N3O3

N-(2,3-Dimethylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]hydrazinecarboxamide

  • Molecular FormulaC18H17F4N3O3
  • Average mass399.340 Da
  • Monoisotopic mass399.120605 Da
  • ChemSpider ID12598823

More details:

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

Benzoic acid, 3-(1,1,2,2-tetrafluoroethoxy)-, 2-[[(2,3-dimethylphenyl)amino]carbonyl]hydrazide [ACD/Index Name]
N-(2,3-Dimethylphenyl)-2-[3-(1,1,2,2-tetrafluorethoxy)benzoyl]hydrazincarboxamid [German] [ACD/IUPAC Name]
N-(2,3-Dimethylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]hydrazinecarboxamide [ACD/IUPAC Name]
N-(2,3-Diméthylphényl)-2-[3-(1,1,2,2-tétrafluoroéthoxy)benzoyl]hydrazinecarboxamide [French] [ACD/IUPAC Name]
MFCD07064095
N-(2,3-dimethylphenyl)-2-{[3-(1,1,2,2-tetrafluoroethoxy)phenyl]carbonyl}hydrazinecarboxamide

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: 1.552
Molar Refractivity: 94.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 264.05
ACD/KOC (pH 5.5): 1883.64
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 255.18
ACD/KOC (pH 7.4): 1820.32
Polar Surface Area: 79 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 294.8±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-011  (Modified Grain method)
    Subcooled liquid VP: 4.54E-009 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):  0.3082
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9617 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.09E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.268E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -13.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6147
   Biowin2 (Non-Linear Model)     :   0.2723
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8967  (months      )
   Biowin4 (Primary Survey Model) :   3.0582  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4268
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8975
 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):  6.05E-007 Pa (4.54E-009 mm Hg)
  Log Koa (Koawin est  ): 18.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.96 
       Octanol/air (Koa) model:  3.64E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.8512 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.880 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.109E+004
      Log Koc:  4.045 

 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 = 2.908 (BCF = 808.5)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  8.09E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.446E+012  hours   (6.026E+010 days)
    Half-Life from Model Lake : 1.578E+013  hours   (6.574E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       1.01e-006       1.76         1000       
   Water     7.2             1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  11              1.3e+004     0          
     Persistence Time: 3.21e+003 hr

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