ChemSpider 2D Image | N-(4-Fluoro-3-methylbenzyl)-2-[(2-fluorophenoxy)acetyl]hydrazinecarboxamide | C17H17F2N3O3

N-(4-Fluoro-3-methylbenzyl)-2-[(2-fluorophenoxy)acetyl]hydrazinecarboxamide

  • Molecular FormulaC17H17F2N3O3
  • Average mass349.332 Da
  • Monoisotopic mass349.123810 Da
  • ChemSpider ID10964952

More details:






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

Acetic acid, 2-(2-fluorophenoxy)-, 2-[[[(4-fluoro-3-methylphenyl)methyl]amino]carbonyl]hydrazide [ACD/Index Name]
N-(4-Fluor-3-methylbenzyl)-2-[(2-fluorphenoxy)acetyl]hydrazincarboxamid [German] [ACD/IUPAC Name]
N-(4-Fluoro-3-methylbenzyl)-2-[(2-fluorophenoxy)acetyl]hydrazinecarboxamide [ACD/IUPAC Name]
N-(4-Fluoro-3-méthylbenzyl)-2-[2-(2-fluorophénoxy)acétyl]hydrazinecarboxamide [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.560
Molar Refractivity: 87.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 21.87
ACD/KOC (pH 5.5): 316.76
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 21.61
ACD/KOC (pH 7.4): 312.95
Polar Surface Area: 79 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 269.0±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.81E-011  (Modified Grain method)
    Subcooled liquid VP: 5.38E-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):  21.94
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2468.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.03E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.982E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -14.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.653
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8522
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4803  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3792  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3774
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0070
 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):  7.17E-007 Pa (5.38E-009 mm Hg)
  Log Koa (Koawin est  ): 17.653
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.18 
       Octanol/air (Koa) model:  1.1E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.2662 E-12 cm3/molecule-sec
      Half-Life =     0.392 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.707 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.006E+004
      Log Koc:  4.478 

 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 = 1.513 (BCF = 32.61)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.03E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.715E+013  hours   (1.131E+012 days)
    Half-Life from Model Lake : 2.962E+014  hours   (1.234E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       2.23e-008       9.42         1000       
   Water     7.81            4.32e+003    1000       
   Soil      92              8.64e+003    1000       
   Sediment  0.159           3.89e+004    0          
     Persistence Time: 6.08e+003 hr




                    

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