ChemSpider 2D Image | 4-[2-(2-Furoyl)hydrazino]-4-oxo-N-phenylbutanamide | C15H15N3O4

4-[2-(2-Furoyl)hydrazino]-4-oxo-N-phenylbutanamide

  • Molecular FormulaC15H15N3O4
  • Average mass301.297 Da
  • Monoisotopic mass301.106262 Da
  • ChemSpider ID1306542

More details:

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

2-Furancarboxylic acid, 2-[1,4-dioxo-4-(phenylamino)butyl]hydrazide [ACD/Index Name]
4-[2-(2-Furoyl)hydrazino]-4-oxo-N-phenylbutanamid [German] [ACD/IUPAC Name]
4-[2-(2-Furoyl)hydrazino]-4-oxo-N-phenylbutanamide [ACD/IUPAC Name]
4-[2-(2-Furoyl)hydrazino]-4-oxo-N-phénylbutanamide [French] [ACD/IUPAC Name]
3-[N`-(FURAN-2-CARBONYL)HYDRAZINECARBONYL]-N-PHENYLPROPANAMIDE
315675-74-2 [RN]
4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxo-N-phenylbutanamide
4-[2-(furan-2-ylcarbonyl)hydrazinyl]-4-oxo-N-phenylbutanamide
4-[N'-(Furan-2-carbonyl)-hydrazino]-4-oxo-N-phenyl-butyramide
AC1LUJE9
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/14658010 [DBID]
BAS 02284753 [DBID]
MLS000551968 [DBID]
SMR000177553 [DBID]
ZINC01895040 [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: 648.7±51.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.6±3.0 kJ/mol
    Flash Point: 346.1±30.4 °C
    Index of Refraction: 1.605
    Molar Refractivity: 78.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.44
    ACD/LogD (pH 5.5): 0.19
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 30.22
    ACD/LogD (pH 7.4): 0.19
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 30.16
    Polar Surface Area: 100 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 55.9±3.0 dyne/cm
    Molar Volume: 229.0±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) =  0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-013  (Modified Grain method)
    Subcooled liquid VP: 8.71E-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):  400.7
       log Kow used: 0.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3156e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.27E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.454E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.20  (KowWin est)
  Log Kaw used:  -15.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.867
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9423
   Biowin2 (Non-Linear Model)     :   0.9616
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5011  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6233  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2660
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2251
 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):  1.16E-008 Pa (8.71E-011 mm Hg)
  Log Koa (Koawin est  ): 15.867
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  258 
       Octanol/air (Koa) model:  1.81E+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 =  65.7999 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.951 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    :  484.9
      Log Koc:  2.686 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.20 (estimated)

 Volatilization from Water:
    Henry LC:  5.27E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.928E+014  hours   (8.035E+012 days)
    Half-Life from Model Lake : 2.104E+015  hours   (8.766E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.31e-006       3.9          1000       
   Water     45.4            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 987 hr

    Click to predict properties on the Chemicalize site


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