ChemSpider 2D Image | N-(4-{[2-(2-Furoyl)hydrazino]carbonyl}phenyl)butanamide | C16H17N3O4

N-(4-{[2-(2-Furoyl)hydrazino]carbonyl}phenyl)butanamide

  • Molecular FormulaC16H17N3O4
  • Average mass315.324 Da
  • Monoisotopic mass315.121918 Da
  • ChemSpider ID626341

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

2-Furancarboxylic acid, 2-[4-[(1-oxobutyl)amino]benzoyl]hydrazide [ACD/Index Name]
N-(4-{[2-(2-Furoyl)hydrazino]carbonyl}phenyl)butanamid [German] [ACD/IUPAC Name]
N-(4-{[2-(2-Furoyl)hydrazino]carbonyl}phenyl)butanamide [ACD/IUPAC Name]
N-(4-{[2-(2-Furoyl)hydrazino]carbonyl}phényl)butanamide [French] [ACD/IUPAC Name]
356076-26-1 [RN]
MFCD02914907
N-(4-{[2-(furan-2-ylcarbonyl)hydrazinyl]carbonyl}phenyl)butanamide
N-[4-[(furan-2-carbonylamino)carbamoyl]phenyl]butanamide
N-{4-[N-(2-furylcarbonylamino)carbamoyl]phenyl}butanamide
N-{4-[N'-(Furan-2-carbonyl)-hydrazinocarbonyl]-phenyl}-butyramide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40614826 [DBID]
MLS000324680 [DBID]
SMR000160583 [DBID]
ZINC00116482 [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: 637.4±51.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.2±3.0 kJ/mol
    Flash Point: 339.3±30.4 °C
    Index of Refraction: 1.598
    Molar Refractivity: 84.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.36
    ACD/LogD (pH 5.5): 1.13
    ACD/BCF (pH 5.5): 4.26
    ACD/KOC (pH 5.5): 98.17
    ACD/LogD (pH 7.4): 1.13
    ACD/BCF (pH 7.4): 4.25
    ACD/KOC (pH 7.4): 98.03
    Polar Surface Area: 100 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 53.1±3.0 dyne/cm
    Molar Volume: 246.9±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-013  (Modified Grain method)
    Subcooled liquid VP: 4.34E-011 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):  601.7
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29037 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.309E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -15.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8076
   Biowin2 (Non-Linear Model)     :   0.7725
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4481  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5982  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3156
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4274
 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):  5.79E-009 Pa (4.34E-011 mm Hg)
  Log Koa (Koawin est  ): 16.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  518 
       Octanol/air (Koa) model:  8.55E+003 
   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 =  63.9097 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.008 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    :  343.1
      Log Koc:  2.535 

 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 = 0.400 (BCF = 2.511)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.501E+013  hours   (2.292E+012 days)
    Half-Life from Model Lake : 6.001E+014  hours   (2.5E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       8.24e-006       4.02         1000       
   Water     34.2            900          1000       
   Soil      65.7            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

    Click to predict properties on the Chemicalize site


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