ChemSpider 2D Image | N-{2-Oxo-2-[2-(2-oxo-2H-indol-3-yl)hydrazino]ethyl}-2-furamide | C15H12N4O4

N-{2-Oxo-2-[2-(2-oxo-2H-indol-3-yl)hydrazino]ethyl}-2-furamide

  • Molecular FormulaC15H12N4O4
  • Average mass312.280 Da
  • Monoisotopic mass312.085846 Da
  • ChemSpider ID4537509

More details:






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

N-{2-Oxo-2-[(2Z)-2-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazino]ethyl}-2-furamide (non-preferred name)
N-{2-Oxo-2-[2-(2-oxo-2H-indol-3-yl)hydrazino]ethyl}-2-furamid [German] [ACD/IUPAC Name]
N-{2-Oxo-2-[2-(2-oxo-2H-indol-3-yl)hydrazino]ethyl}-2-furamide [ACD/IUPAC Name]
N-{2-Oxo-2-[2-(2-oxo-2H-indol-3-yl)hydrazino]éthyl}-2-furamide [French] [ACD/IUPAC Name]
2-(2-furylcarbonylamino)-N-[(2-oxo(1H-benzo[d]azolin-3-ylidene))azamethyl]acetamide
329715-22-2 [RN]
Furan-2-carboxylic acid (2-oxo-1,2-dihydro-indol-3-ylidene-hydrazinocarbonylmethyl)-amide
N-({N`-[(3E)-2-OXO-1H-INDOL-3-YLIDENE]HYDRAZINECARBONYL}METHYL)FURAN-2-CARBOXAMIDE
N-({N`-[(3Z)-2-OXO-1H-INDOL-3-YLIDENE]HYDRAZINECARBONYL}METHYL)FURAN-2-CARBOXAMIDE
N-[2-oxo-2-[2-(2-oxoindol-3-yl)hydrazinyl]ethyl]furan-2-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0171/0007720 [DBID]
ZINC00049845 [DBID]
ZINC04567856 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.708
    Molar Refractivity: 80.2±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -0.70
    ACD/LogD (pH 5.5): -0.36
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 15.11
    ACD/LogD (pH 7.4): -0.36
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 15.11
    Polar Surface Area: 113 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 65.1±7.0 dyne/cm
    Molar Volume: 205.7±7.0 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):  596.97  (Adapted Stein & Brown method)
        Melting Pt (deg C):  257.90  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.53E-013  (Modified Grain method)
        Subcooled liquid VP: 8.85E-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):  758.5
           log Kow used: -0.20 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.97E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.371E-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:  -14.094  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.894
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8090
       Biowin2 (Non-Linear Model)     :   0.7800
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4548  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6026  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.3644
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2862
     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):  1.18E-008 Pa (8.85E-011 mm Hg)
      Log Koa (Koawin est  ): 13.894
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  254 
           Octanol/air (Koa) model:  19.2 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 208.1415 E-12 cm3/molecule-sec
          Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.617 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
          Half-Life =     1.163 Days (at 7E11 mol/cm3)
          Half-Life =     27.923 Hrs
       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    :  1.956E+004
          Log Koc:  4.291 
    
     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:  1.97E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.252E+012  hours   (2.188E+011 days)
        Half-Life from Model Lake : 5.729E+013  hours   (2.387E+012 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       4.86e-005       1.18         1000       
       Water     46              900          1000       
       Soil      53.9            1.8e+003     1000       
       Sediment  0.0889          8.1e+003     0          
         Persistence Time: 978 hr
    
    
    
    
                        

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