ChemSpider 2D Image | N'-(2,4-Dinitrophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbohydrazide | C17H20N4O6

N'-(2,4-Dinitrophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbohydrazide

  • Molecular FormulaC17H20N4O6
  • Average mass376.364 Da
  • Monoisotopic mass376.138275 Da
  • ChemSpider ID3915665

More details:






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

Bicyclo[2.2.1]heptane-1-carboxylic acid, 4,7,7-trimethyl-3-oxo-, 2-(2,4-dinitrophenyl)hydrazide [ACD/Index Name]
N'-(2,4-Dinitrophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-1-carbohydrazid [German] [ACD/IUPAC Name]
N'-(2,4-Dinitrophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbohydrazide [ACD/IUPAC Name]
N'-(2,4-Dinitrophényl)-4,7,7-triméthyl-3-oxobicyclo[2.2.1]heptane-1-carbohydrazide [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 493.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 252.1±28.7 °C
Index of Refraction: 1.647
Molar Refractivity: 94.7±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 37.97
ACD/KOC (pH 5.5): 470.04
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 37.96
ACD/KOC (pH 7.4): 470.01
Polar Surface Area: 150 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 70.4±3.0 dyne/cm
Molar Volume: 260.7±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-012  (Modified Grain method)
    Subcooled liquid VP: 8.32E-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):  9.199
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  373.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.35E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.100E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -15.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.587
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5867
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3694  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6054  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7501
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8717
 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):  1.11E-007 Pa (8.32E-010 mm Hg)
  Log Koa (Koawin est  ): 18.587
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27 
       Octanol/air (Koa) model:  9.48E+005 
   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 =  14.5146 E-12 cm3/molecule-sec
      Half-Life =     0.737 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.843 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1410
      Log Koc:  3.149 

 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 = 1.705 (BCF = 50.76)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  8.35E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.36E+014  hours   (5.668E+012 days)
    Half-Life from Model Lake : 1.484E+015  hours   (6.183E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       2.86e-008       17.7         1000       
   Water     6.15            4.32e+003    1000       
   Soil      93.6            8.64e+003    1000       
   Sediment  0.236           3.89e+004    0          
     Persistence Time: 6.82e+003 hr




                    

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