ChemSpider 2D Image | 4-{2-[5-(4-Fluorophenyl)-2-furoyl]hydrazino}-4-oxo-N-propylbutanamide | C18H20FN3O4

4-{2-[5-(4-Fluorophenyl)-2-furoyl]hydrazino}-4-oxo-N-propylbutanamide

  • Molecular FormulaC18H20FN3O4
  • Average mass361.367 Da
  • Monoisotopic mass361.143799 Da
  • ChemSpider ID4362653

More details:

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

2-Furancarboxylic acid, 5-(4-fluorophenyl)-, 2-[1,4-dioxo-4-(propylamino)butyl]hydrazide [ACD/Index Name]
4-{2-[5-(4-Fluorophenyl)-2-furoyl]hydrazino}-4-oxo-N-propylbutanamide [ACD/IUPAC Name]
4-{2-[5-(4-Fluorophényl)-2-furoyl]hydrazino}-4-oxo-N-propylbutanamide [French] [ACD/IUPAC Name]
4-{2-[5-(4-Fluorphenyl)-2-furoyl]hydrazino}-4-oxo-N-propylbutanamid [German] [ACD/IUPAC Name]
4-(2-{[5-(4-fluorophenyl)furan-2-yl]carbonyl}hydrazinyl)-4-oxo-N-propylbutanamide
4-[2-[5-(4-fluorophenyl)furan-2-carbonyl]hydrazinyl]-4-oxo-N-propylbutanamide
4-{N'-[5-(4-Fluoro-phenyl)-furan-2-carbonyl]-hydrazino}-4-oxo-N-propyl-butyramide
732257-40-8 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 674.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.0±3.0 kJ/mol
    Flash Point: 361.6±31.5 °C
    Index of Refraction: 1.539
    Molar Refractivity: 91.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.10
    ACD/LogD (pH 5.5): 1.01
    ACD/BCF (pH 5.5): 3.43
    ACD/KOC (pH 5.5): 84.07
    ACD/LogD (pH 7.4): 0.99
    ACD/BCF (pH 7.4): 3.33
    ACD/KOC (pH 7.4): 81.66
    Polar Surface Area: 100 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 45.2±3.0 dyne/cm
    Molar Volume: 293.0±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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.21E-015  (Modified Grain method)
    Subcooled liquid VP: 5.33E-012 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):  373.1
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63052 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.046E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -15.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0243
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9394  (months      )
   Biowin4 (Primary Survey Model) :   3.5452  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3445
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2800
 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):  7.11E-010 Pa (5.33E-012 mm Hg)
  Log Koa (Koawin est  ): 17.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.22E+003 
       Octanol/air (Koa) model:  4.06E+004 
   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 =  76.9908 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.667 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.08E+004
      Log Koc:  4.318 

 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 = 0.338 (BCF = 2.178)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.363E+014  hours   (1.401E+013 days)
    Half-Life from Model Lake : 3.668E+015  hours   (1.528E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       1.06e-005       3.33         1000       
   Water     37.7            1.44e+003    1000       
   Soil      62.2            2.88e+003    1000       
   Sediment  0.0899          1.3e+004     0          
     Persistence Time: 1.41e+003 hr

    Click to predict properties on the Chemicalize site


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