ChemSpider 2D Image | 3,3'-(1,2-Ethanediyl)bis(1,7,7-trimethylbicyclo[2.2.1]heptan-2-one) | C22H34O2

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

  • Molecular FormulaC22H34O2
  • Average mass330.504 Da
  • Monoisotopic mass330.255890 Da
  • ChemSpider ID2031468

More details:






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

3,3'-(1,2-Ethandiyl)bis(1,7,7-trimethylbicyclo[2.2.1]heptan-2-on) [German] [ACD/IUPAC Name]
3,3'-(1,2-Ethanediyl)bis(1,7,7-trimethylbicyclo[2.2.1]heptan-2-one) [ACD/IUPAC Name]
3,3'-(1,2-Éthanediyl)bis(1,7,7-triméthylbicyclo[2.2.1]heptan-2-one) [French] [ACD/IUPAC Name]
Bicyclo[2.2.1]heptan-2-one, 3,3'-(1,2-ethanediyl)bis[1,7,7-trimethyl- [ACD/Index Name]
3,3'-ethane-1,2-diylbis(1,7,7-trimethylbicyclo[2.2.1]heptan-2-one)
4,7,7-trimethyl-2-[2-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)ethyl]bicyclo[2.2.1]heptan-3-one
871882-80-3 [RN]
AC1MBGCN
AGN-PC-0KKHGV
AKOS004905566

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

Density: 1.0±0.1 g/cm3
Boiling Point: 414.5±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.7±3.0 kJ/mol
Flash Point: 155.1±18.2 °C
Index of Refraction: 1.506
Molar Refractivity: 96.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.65
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1039.44
ACD/KOC (pH 5.5): 5023.70
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1039.44
ACD/KOC (pH 7.4): 5023.70
Polar Surface Area: 34 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 34.0±3.0 dyne/cm
Molar Volume: 323.3±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) =  5.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.86E-007  (Modified Grain method)
    Subcooled liquid VP: 2.55E-005 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):  0.07743
       log Kow used: 5.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13591 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.538E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.88  (KowWin est)
  Log Kaw used:  -5.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1319
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5753  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7127  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4648
   Biowin6 (MITI Non-Linear Model):   0.0871
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0323
 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):  0.0034 Pa (2.55E-005 mm Hg)
  Log Koa (Koawin est  ): 11.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000882 
       Octanol/air (Koa) model:  0.0292 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0309 
       Mackay model           :  0.0659 
       Octanol/air (Koa) model:  0.7 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.4290 E-12 cm3/molecule-sec
      Half-Life =     0.352 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.218 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0484 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9285
      Log Koc:  3.968 

 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 = 3.826 (BCF = 6705)
       log Kow used: 5.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6825  hours   (284.4 days)
    Half-Life from Model Lake : 7.461E+004  hours   (3109 days)

 Removal In Wastewater Treatment:
    Total removal:              91.57  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.80  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       0.0334          8.44         1000       
   Water     1.72            4.32e+003    1000       
   Soil      52.2            8.64e+003    1000       
   Sediment  46.1            3.89e+004    0          
     Persistence Time: 9.09e+003 hr




                    

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