ChemSpider 2D Image | 3-Hydroxy-N'-[(3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]hept-1-yl)carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbohydrazide | C22H36N2O4

3-Hydroxy-N'-[(3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]hept-1-yl)carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbohydrazide

  • Molecular FormulaC22H36N2O4
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID3822911

More details:

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

3-Hydroxy-N'-[(3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]hept-1-yl)carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptan-1-carbohydrazid [German] [ACD/IUPAC Name]
3-Hydroxy-N'-[(3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]hept-1-yl)carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbohydrazide [ACD/IUPAC Name]
3-Hydroxy-N'-[(3-hydroxy-4,7,7-triméthylbicyclo[2.2.1]hept-1-yl)carbonyl]-4,7,7-triméthylbicyclo[2.2.1]heptane-1-carbohydrazide [French] [ACD/IUPAC Name]
Bicyclo[2.2.1]heptane-1-carboxylic acid, 3-hydroxy-4,7,7-trimethyl-, 2-[(3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]hept-1-yl)carbonyl]hydrazide [ACD/Index Name]
(3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptyl)-N-[(3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptyl)carbonylamino]carboxamide
1005089-09-7 [RN]
2-hydroxy-N'-(2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-4-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptane-4-carbohydrazide

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-016  (Modified Grain method)
    Subcooled liquid VP: 7.98E-014 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):  14.22
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25001 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.153E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -13.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2255
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3789  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6197  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0450
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0224
 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):  1.06E-011 Pa (7.98E-014 mm Hg)
  Log Koa (Koawin est  ): 15.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.82E+005 
       Octanol/air (Koa) model:  1.86E+003 
   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 =  38.7111 E-12 cm3/molecule-sec
      Half-Life =     0.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.316 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  530.9
      Log Koc:  2.725 

 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 = 1.445 (BCF = 27.89)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.829E+011  hours   (2.429E+010 days)
    Half-Life from Model Lake : 6.359E+012  hours   (2.65E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       0.0367          6.63         1000       
   Water     9.93            4.32e+003    1000       
   Soil      89.9            8.64e+003    1000       
   Sediment  0.167           3.89e+004    0          
     Persistence Time: 4.36e+003 hr

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