ChemSpider 2D Image | N-(4-Fluorophenyl)-4-[(2E)-2-(2-furylmethylene)hydrazino]-4-oxobutanamide | C15H14FN3O3

N-(4-Fluorophenyl)-4-[(2E)-2-(2-furylmethylene)hydrazino]-4-oxobutanamide

  • Molecular FormulaC15H14FN3O3
  • Average mass303.288 Da
  • Monoisotopic mass303.101929 Da
  • ChemSpider ID7871263
  • Double-bond stereo - Double-bond stereo


More details:






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

Butanoic acid, 4-[(4-fluorophenyl)amino]-4-oxo-, 2-[(1E)-2-furanylmethylene]hydrazide [ACD/Index Name]
N-(4-Fluorophenyl)-4-[(2E)-2-(2-furylmethylene)hydrazino]-4-oxobutanamide [ACD/IUPAC Name]
N-(4-Fluorophényl)-4-[(2E)-2-(2-furylméthylène)hydrazino]-4-oxobutanamide [French] [ACD/IUPAC Name]
N-(4-Fluorphenyl)-4-[(2E)-2-(2-furylmethylen)hydrazino]-4-oxobutanamid [German] [ACD/IUPAC Name]
Butanamide, 4-furfurylidenhydrazino-4-oxo-N-(4-fluorophenyl)-
N'-((1E)-2-(2-furyl)-1-azavinyl)-N-(4-fluorophenyl)butane-1,4-diamide
N-(4-Fluoro-phenyl)-3-(furan-2-ylmethylene-hydrazinocarbonyl)-propionamide
N-(4-FLUOROPHENYL)-3-{N`-[(1E)-(FURAN-2-YL)METHYLIDENE]HYDRAZINECARBONYL}PROPANAMIDE
N-(4-FLUOROPHENYL)-3-{N`-[(1E)-FURAN-2-YLMETHYLIDENE]HYDRAZINECARBONYL}PROPANAMIDE
N-(4-fluorophenyl)-4-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-4-oxobutanamide

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

A0631/0029294 [DBID]

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: 1.584
Molar Refractivity: 78.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 11.84
ACD/KOC (pH 5.5): 204.08
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 11.84
ACD/KOC (pH 7.4): 204.08
Polar Surface Area: 84 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 46.4±7.0 dyne/cm
Molar Volume: 235.2±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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.47E-011  (Modified Grain method)
    Subcooled liquid VP: 1.14E-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):  1089
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3913.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.96E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.470E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -10.693  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0033
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0678  (months      )
   Biowin4 (Primary Survey Model) :   3.6290  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1004
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3147
 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):  1.52E-006 Pa (1.14E-008 mm Hg)
  Log Koa (Koawin est  ): 11.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97 
       Octanol/air (Koa) model:  0.196 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.94 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.1798 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.134 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7529
      Log Koc:  3.877 

 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 = 0.231 (BCF = 1.703)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  4.96E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.056E+009  hours   (8.566E+007 days)
    Half-Life from Model Lake : 2.243E+010  hours   (9.344E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.000567        2.27         1000       
   Water     40.3            1.44e+003    1000       
   Soil      59.7            2.88e+003    1000       
   Sediment  0.0911          1.3e+004     0          
     Persistence Time: 1.35e+003 hr




                    

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