ChemSpider 2D Image | 3-Nitro-N'-[(2E)-3-phenyl-2-propenoyl]benzohydrazide | C16H13N3O4

3-Nitro-N'-[(2E)-3-phenyl-2-propenoyl]benzohydrazide

  • Molecular FormulaC16H13N3O4
  • Average mass311.292 Da
  • Monoisotopic mass311.090607 Da
  • ChemSpider ID4491767

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Nitro-N'-[(2E)-3-phenyl-2-propenoyl]benzohydrazid [German] [ACD/IUPAC Name]
3-Nitro-N'-[(2E)-3-phenyl-2-propenoyl]benzohydrazide [ACD/IUPAC Name]
3-Nitro-N'-[(2E)-3-phényl-2-propenoyl]benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 3-nitro-, 2-[(2E)-1-oxo-3-phenyl-2-propen-1-yl]hydrazide [ACD/Index Name]
(2E)-N-[(3-nitrophenyl)carbonylamino]-3-phenylprop-2-enamide
304683-20-3 [RN]
3-Nitro-benzoic acid N'-(3-phenyl-acryloyl)-hydrazide
3-nitro-N'-[(2E)-3-phenylprop-2-enoyl]benzohydrazide
3-nitro-N'-[(E)-3-phenyl-2-propenoyl]benzohydrazide
3-nitro-N'-[(E)-3-phenylprop-2-enoyl]benzohydrazide
More...

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

ZINC00437777 [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: 603.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.7±3.0 kJ/mol
    Flash Point: 318.5±31.5 °C
    Index of Refraction: 1.655
    Molar Refractivity: 85.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.10
    ACD/LogD (pH 5.5): 1.96
    ACD/BCF (pH 5.5): 18.13
    ACD/KOC (pH 5.5): 276.88
    ACD/LogD (pH 7.4): 1.96
    ACD/BCF (pH 7.4): 18.00
    ACD/KOC (pH 7.4): 274.94
    Polar Surface Area: 104 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 59.6±3.0 dyne/cm
    Molar Volume: 232.9±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-012  (Modified Grain method)
    Subcooled liquid VP: 4.77E-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):  66.6
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2589.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.43E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.218E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -12.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4224
   Biowin2 (Non-Linear Model)     :   0.1070
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3637  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2951  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6882
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1657
 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):  6.36E-008 Pa (4.77E-010 mm Hg)
  Log Koa (Koawin est  ): 14.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  47.2 
       Octanol/air (Koa) model:  179 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.7953 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  35.4553 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.914 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.620 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  7253
      Log Koc:  3.861 

 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 = 0.931 (BCF = 8.54)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.43E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.332E+011  hours   (9.716E+009 days)
    Half-Life from Model Lake : 2.544E+012  hours   (1.06E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       0.000124        6.03         1000       
   Water     21              900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  0.094           8.1e+003     0          
     Persistence Time: 1.48e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement