ChemSpider 2D Image | 3,3'-[Iminobis(methylene)]bis(1,7,7-trimethylbicyclo[2.2.1]heptan-2-one) | C22H35NO2

3,3'-[Iminobis(methylene)]bis(1,7,7-trimethylbicyclo[2.2.1]heptan-2-one)

  • Molecular FormulaC22H35NO2
  • Average mass345.519 Da
  • Monoisotopic mass345.266785 Da
  • ChemSpider ID2031327

More details:

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

3,3'-(Iminodimethylen)bis(1,7,7-trimethylbicyclo[2.2.1]heptan-2-on) [German] [ACD/IUPAC Name]
3,3'-(Iminodiméthylène)bis(1,7,7-triméthylbicyclo[2.2.1]heptan-2-one) [French] [ACD/IUPAC Name]
3,3'-[Iminobis(methylene)]bis(1,7,7-trimethylbicyclo[2.2.1]heptan-2-one) [ACD/IUPAC Name]
Bicyclo[2.2.1]heptan-2-one, 3,3'-[iminobis(methylene)]bis[1,7,7-trimethyl- [ACD/Index Name]
1005076-16-3 [RN]
4,7,7-trimethyl-2-[[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methylamino]methyl]bicyclo[2.2.1]heptan-3-one
AC1MBG0Z
AGN-PC-0KKHET
AKOS004905401
MFCD01110521

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 436.5±10.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.3±3.0 kJ/mol
    Flash Point: 119.9±19.2 °C
    Index of Refraction: 1.512
    Molar Refractivity: 99.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.18
    ACD/LogD (pH 5.5): 0.61
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.87
    ACD/LogD (pH 7.4): 2.23
    ACD/BCF (pH 7.4): 15.70
    ACD/KOC (pH 7.4): 120.28
    Polar Surface Area: 46 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 35.2±3.0 dyne/cm
    Molar Volume: 332.2±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.28E-008  (Modified Grain method)
    Subcooled liquid VP: 3.22E-006 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):  12.15
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.473E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -8.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0148
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5666  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7343  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4534
   Biowin6 (MITI Non-Linear Model):   0.0445
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8550
 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):  0.000429 Pa (3.22E-006 mm Hg)
  Log Koa (Koawin est  ): 13.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00699 
       Octanol/air (Koa) model:  5.43 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.202 
       Mackay model           :  0.359 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.2206 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.843 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.28 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9665
      Log Koc:  3.985 

 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 = 2.674 (BCF = 472.4)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.107E+007  hours   (1.711E+006 days)
    Half-Life from Model Lake :  4.48E+008  hours   (1.867E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       5.66e-005       1.69         1000       
   Water     3.7             4.32e+003    1000       
   Soil      92.1            8.64e+003    1000       
   Sediment  4.2             3.89e+004    0          
     Persistence Time: 8.43e+003 hr

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