ChemSpider 2D Image | N-(2-{[1-(2-Isonicotinoylhydrazino)-3-methyl-1-oxo-2-pentanyl]carbamoyl}phenyl)-2-furamide | C24H25N5O5

N-(2-{[1-(2-Isonicotinoylhydrazino)-3-methyl-1-oxo-2-pentanyl]carbamoyl}phenyl)-2-furamide

  • Molecular FormulaC24H25N5O5
  • Average mass463.486 Da
  • Monoisotopic mass463.185577 Da
  • ChemSpider ID2976638

More details:

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

N-(2-{[1-(2-Isonicotinoylhydrazino)-3-methyl-1-oxo-2-pentanyl]carbamoyl}phenyl)-2-furamid [German] [ACD/IUPAC Name]
N-(2-{[1-(2-Isonicotinoylhydrazino)-3-methyl-1-oxo-2-pentanyl]carbamoyl}phenyl)-2-furamide [ACD/IUPAC Name]
N-(2-{[1-(2-Isonicotinoylhydrazino)-3-méthyl-1-oxo-2-pentanyl]carbamoyl}phényl)-2-furamide [French] [ACD/IUPAC Name]
N-{2-[({1-[(2-isonicotinoylhydrazino)carbonyl]-2-methylbutyl}amino)carbonyl]phenyl}-2-furamide
Furan-2-carboxylic acid (2-{2-methyl-1-[N'-(pyridine-4-carbonyl)-hydrazinocarbonyl]-butylcarbamoyl}-phenyl)-amide
N-(2-{[1-(2-Isonicotinoylhydrazino)-3-methyl-1-oxopentan-2-yl]carbamoyl}phenyl)-2-furamide (non-preferred name)
N-[2-({2-METHYL-1-[N`-(PYRIDINE-4-CARBONYL)HYDRAZINECARBONYL]BUTYL}CARBAMOYL)PHENYL]FURAN-2-CARBOXAMIDE
N-[2-({3-methyl-1-oxo-1-[2-(pyridin-4-ylcarbonyl)hydrazinyl]pentan-2-yl}carbamoyl)phenyl]furan-2-carboxamide (non-preferred name)
N-[2-[[3-methyl-1-oxo-1-[2-(pyridine-4-carbonyl)hydrazinyl]pentan-2-yl]carbamoyl]phenyl]furan-2-carboxamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 678.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.6±3.0 kJ/mol
    Flash Point: 364.4±31.5 °C
    Index of Refraction: 1.612
    Molar Refractivity: 124.7±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 4
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): 1.84
    ACD/BCF (pH 5.5): 14.58
    ACD/KOC (pH 5.5): 236.46
    ACD/LogD (pH 7.4): 1.83
    ACD/BCF (pH 7.4): 14.55
    ACD/KOC (pH 7.4): 235.97
    Polar Surface Area: 142 Å2
    Polarizability: 49.5±0.5 10-24cm3
    Surface Tension: 56.5±3.0 dyne/cm
    Molar Volume: 358.6±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  815.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-020  (Modified Grain method)
    Subcooled liquid VP: 1.23E-016 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):  37.99
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4864e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.76E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.853E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -23.628  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7926
   Biowin2 (Non-Linear Model)     :   0.5428
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8523  (months      )
   Biowin4 (Primary Survey Model) :   3.5711  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7807
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1732
 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):  1.64E-014 Pa (1.23E-016 mm Hg)
  Log Koa (Koawin est  ): 25.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E+008 
       Octanol/air (Koa) model:  6.14E+012 
   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 =  83.2026 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.543 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    :  1.705E+005
      Log Koc:  5.232 

 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 = 0.660 (BCF = 4.568)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  5.76E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.188E+022  hours   (9.118E+020 days)
    Half-Life from Model Lake : 2.387E+023  hours   (9.947E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       1.07e-008       3.09         1000       
   Water     28.4            1.44e+003    1000       
   Soil      71.5            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.69e+003 hr

    Click to predict properties on the Chemicalize site


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