ChemSpider 2D Image | 6-[(2-{3-nitrobenzoyl}hydrazino)carbonyl]-3-cyclohexene-1-carboxylic acid | C15H15N3O6

6-[(2-{3-nitrobenzoyl}hydrazino)carbonyl]-3-cyclohexene-1-carboxylic acid

  • Molecular FormulaC15H15N3O6
  • Average mass333.296 Da
  • Monoisotopic mass333.096100 Da
  • ChemSpider ID3617300

More details:

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

4-Cyclohexene-1,2-dicarboxylic acid, mono[2-(3-nitrobenzoyl)hydrazide] [ACD/Index Name]
6-[(2-{3-nitrobenzoyl}hydrazino)carbonyl]-3-cyclohexene-1-carboxylic acid
6-{[2-(3-Nitrobenzoyl)hydrazino]carbonyl}-3-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
6-{[2-(3-Nitrobenzoyl)hydrazino]carbonyl}-3-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
6-{[2-(3-Nitrobenzoyl)hydrazino]carbonyl}cyclohex-3-ene-1-carboxylic acid
6-{[2-(3-nitrobenzoyl)hydrazinyl]carbonyl}cyclohex-3-ene-1-carboxylic acid
Acide 6-{[2-(3-nitrobenzoyl)hydrazino]carbonyl}-3-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]
6-({2-[(3-nitrophenyl)carbonyl]hydrazinyl}carbonyl)cyclohex-3-ene-1-carboxylic acid
6-[N'-(3-Nitro-benzoyl)-hydrazinocarbonyl]-cyclohex-3-enecarboxylic acid
6-[N`-(3-NITROBENZOYL)HYDRAZINECARBONYL]CYCLOHEX-3-ENE-1-CARBOXYLIC ACID
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 671.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.7±3.0 kJ/mol
Flash Point: 360.1±31.5 °C
Index of Refraction: 1.618
Molar Refractivity: 81.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.17
ACD/LogD (pH 5.5): -0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.65
ACD/LogD (pH 7.4): -2.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 141 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 67.1±3.0 dyne/cm
Molar Volume: 232.1±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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.66E-014  (Modified Grain method)
    Subcooled liquid VP: 3.32E-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):  214.9
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3311e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.563E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -16.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3565
   Biowin2 (Non-Linear Model)     :   0.0269
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6576  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6441  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5492
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1189
 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):  4.43E-009 Pa (3.32E-011 mm Hg)
  Log Koa (Koawin est  ): 17.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  678 
       Octanol/air (Koa) model:  6.31E+004 
   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 =  82.1145 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.563 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 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    :  194.6
      Log Koc:  2.289 

 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: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.793E+014  hours   (1.997E+013 days)
    Half-Life from Model Lake : 5.229E+015  hours   (2.179E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.955        1000       
   Water     35.3            900          1000       
   Soil      64.6            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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