ChemSpider 2D Image | N-[2-({1-[2-(4-Methoxybenzoyl)hydrazino]-1-oxo-2-butanyl}carbamoyl)phenyl]-2-furamide | C24H24N4O6

N-[2-({1-[2-(4-Methoxybenzoyl)hydrazino]-1-oxo-2-butanyl}carbamoyl)phenyl]-2-furamide

  • Molecular FormulaC24H24N4O6
  • Average mass464.471 Da
  • Monoisotopic mass464.169586 Da
  • ChemSpider ID2966809

More details:

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

Benzoic acid, 4-methoxy-, 2-[2-[[2-[(2-furanylcarbonyl)amino]benzoyl]amino]-1-oxobutyl]hydrazide [ACD/Index Name]
N-[2-({1-[2-(4-Methoxybenzoyl)hydrazino]-1-oxo-2-butanyl}carbamoyl)phenyl]-2-furamid [German] [ACD/IUPAC Name]
N-[2-({1-[2-(4-Methoxybenzoyl)hydrazino]-1-oxo-2-butanyl}carbamoyl)phenyl]-2-furamide [ACD/IUPAC Name]
N-[2-({1-[2-(4-Méthoxybenzoyl)hydrazino]-1-oxo-2-butanyl}carbamoyl)phényl]-2-furamide [French] [ACD/IUPAC Name]
N-[2-({1-[2-(4-Methoxybenzoyl)hydrazino]-1-oxobutan-2-yl}carbamoyl)phenyl]-2-furamide
1035071-97-6 [RN]
2-{[2-(2-furylcarbonylamino)phenyl]carbonylamino}-N-[(4-methoxyphenyl)carbonylamino]butanamide
Furan-2-carboxylic acid (2-{1-[N'-(4-methoxy-benzoyl)-hydrazinocarbonyl]-propylcarbamoyl}-phenyl)-amide
N-[2-({1-[N`-(4-METHOXYBENZOYL)HYDRAZINECARBONYL]PROPYL}CARBAMOYL)PHENYL]FURAN-2-CARBOXAMIDE
N-[2-[[1-[2-(4-methoxybenzoyl)hydrazinyl]-1-oxobutan-2-yl]carbamoyl]phenyl]furan-2-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000592018 [DBID]
SMR000218631 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 688.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.9±3.0 kJ/mol
    Flash Point: 370.0±31.5 °C
    Index of Refraction: 1.614
    Molar Refractivity: 124.1±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 4
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 3.58
    ACD/LogD (pH 5.5): 2.11
    ACD/BCF (pH 5.5): 23.47
    ACD/KOC (pH 5.5): 333.12
    ACD/LogD (pH 7.4): 2.11
    ACD/BCF (pH 7.4): 23.45
    ACD/KOC (pH 7.4): 332.85
    Polar Surface Area: 139 Å2
    Polarizability: 49.2±0.5 10-24cm3
    Surface Tension: 54.9±3.0 dyne/cm
    Molar Volume: 356.0±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  817.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-020  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  18.43
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2716.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.997E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -22.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0786
   Biowin2 (Non-Linear Model)     :   0.9828
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0062  (months      )
   Biowin4 (Primary Survey Model) :   3.6656  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5042
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4704
 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):  1.44E-014 Pa (1.08E-016 mm Hg)
  Log Koa (Koawin est  ): 24.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E+008 
       Octanol/air (Koa) model:  5.47E+011 
   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 =  96.3182 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.333 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    :  3.979E+004
      Log Koc:  4.600 

 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 = 0.937 (BCF = 8.659)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.526E+020  hours   (3.552E+019 days)
    Half-Life from Model Lake : 9.301E+021  hours   (3.875E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       2.61e-007       2.66         1000       
   Water     20.5            1.44e+003    1000       
   Soil      79.4            2.88e+003    1000       
   Sediment  0.0957          1.3e+004     0          
     Persistence Time: 2.02e+003 hr

    Click to predict properties on the Chemicalize site


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