ChemSpider 2D Image | MFCD00614471 | C18H14N4O4

MFCD00614471

  • Molecular FormulaC18H14N4O4
  • Average mass350.328 Da
  • Monoisotopic mass350.101501 Da
  • ChemSpider ID7907607

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzoic acid, 2-nitro-, 2-[(3Z)-1,2-dihydro-2-oxo-1-(2-propen-1-yl)-3H-indol-3-ylidene]hydrazide [ACD/Index Name]
MFCD00614471
N'-[(3Z)-1-Allyl-2-oxo-1,2-dihydro-3H-indol-3-yliden]-2-nitrobenzohydrazid [German] [ACD/IUPAC Name]
N'-[(3Z)-1-Allyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene]-2-nitrobenzohydrazide [ACD/IUPAC Name]
N'-[(3Z)-1-Allyl-2-oxo-1,2-dihydro-3H-indol-3-ylidène]-2-nitrobenzohydrazide [French] [ACD/IUPAC Name]
2-Nitro-benzoic acid (1-allyl-2-oxo-1,2-dihydro-indol-3-ylidene)-hydrazide
2-nitro-N'-[(3Z)-2-oxo-1-(prop-2-en-1-yl)-1,2-dihydro-3H-indol-3-ylidene]benzohydrazide
2-nitro-N-[(Z)-(2-oxo-1-prop-2-enylindol-3-ylidene)amino]benzamide
2-NITRO-N`-[(3Z)-2-OXO-1-(PROP-2-EN-1-YL)INDOL-3-YLIDENE]BENZOHYDRAZIDE
304461-05-0 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.665
    Molar Refractivity: 95.1±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.65
    ACD/LogD (pH 5.5): 2.61
    ACD/BCF (pH 5.5): 56.37
    ACD/KOC (pH 5.5): 623.70
    ACD/LogD (pH 7.4): 2.60
    ACD/BCF (pH 7.4): 55.71
    ACD/KOC (pH 7.4): 616.47
    Polar Surface Area: 108 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 58.4±7.0 dyne/cm
    Molar Volume: 256.0±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.05E-013  (Modified Grain method)
    Subcooled liquid VP: 2.05E-010 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):  87.59
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.217 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.11E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.710E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -10.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4859
   Biowin2 (Non-Linear Model)     :   0.1439
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2012  (months      )
   Biowin4 (Primary Survey Model) :   3.4393  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2573
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9039
 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):  2.73E-008 Pa (2.05E-010 mm Hg)
  Log Koa (Koawin est  ): 12.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  110 
       Octanol/air (Koa) model:  0.504 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.6804 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.533 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  5591
      Log Koc:  3.748 

 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 = 0.614 (BCF = 4.114)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  6.11E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.794E+009  hours   (7.473E+007 days)
    Half-Life from Model Lake : 1.957E+010  hours   (8.153E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.0301          4.15         1000       
   Water     30.9            1.44e+003    1000       
   Soil      69              2.88e+003    1000       
   Sediment  0.0914          1.3e+004     0          
     Persistence Time: 1.48e+003 hr

    Click to predict properties on the Chemicalize site


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