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

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

  • Molecular FormulaC16H17N3O4
  • Average mass315.324 Da
  • Monoisotopic mass315.121918 Da
  • ChemSpider ID1061685

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

2-Furancarboxylic acid, 2-[4-[(2-methyl-1-oxopropyl)amino]benzoyl]hydrazide [ACD/Index Name]
N-(4-{[2-(2-Furoyl)hydrazino]carbonyl}phenyl)-2-methylpropanamid [German] [ACD/IUPAC Name]
N-(4-{[2-(2-Furoyl)hydrazino]carbonyl}phenyl)-2-methylpropanamide [ACD/IUPAC Name]
N-(4-{[2-(2-Furoyl)hydrazino]carbonyl}phényl)-2-méthylpropanamide [French] [ACD/IUPAC Name]
817190-91-3 [RN]
MFCD05054391
N-(4-{[2-(furan-2-ylcarbonyl)hydrazinyl]carbonyl}phenyl)-2-methylpropanamide
N-[4-[(furan-2-carbonylamino)carbamoyl]phenyl]-2-methylpropanamide
N-{4-[N-(2-furylcarbonylamino)carbamoyl]phenyl}-2-methylpropanamide
N-{4-[N'-(Furan-2-carbonyl)-hydrazinocarbonyl]-phenyl}-isobutyramide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000582364 [DBID]
SMR000200905 [DBID]
ZINC01076708 [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: 629.8±51.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.2±3.0 kJ/mol
    Flash Point: 334.7±30.4 °C
    Index of Refraction: 1.597
    Molar Refractivity: 84.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.18
    ACD/LogD (pH 5.5): 0.92
    ACD/BCF (pH 5.5): 2.94
    ACD/KOC (pH 5.5): 75.33
    ACD/LogD (pH 7.4): 0.92
    ACD/BCF (pH 7.4): 2.94
    ACD/KOC (pH 7.4): 75.22
    Polar Surface Area: 100 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 51.9±3.0 dyne/cm
    Molar Volume: 247.3±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):  601.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-013  (Modified Grain method)
    Subcooled liquid VP: 6.61E-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):  695.3
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48664 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]:  1.056E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -15.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.462
      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)    :  -0.4646
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7248
 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):  8.81E-009 Pa (6.61E-011 mm Hg)
  Log Koa (Koawin est  ): 16.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  340 
       Octanol/air (Koa) model:  7.11E+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 =  61.7540 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.078 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    :  293.6
      Log Koc:  2.468 

 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 = 0.343 (BCF = 2.204)
       log Kow used: 1.35 (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:               1.94  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       5.44e-006       4.16         1000       
   Water     35.6            900          1000       
   Soil      64.3            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.14e+003 hr

    Click to predict properties on the Chemicalize site


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