ChemSpider 2D Image | 4,4,8-Trimethyltricyclo[6.3.1.0~1,5~]dodecane-2,9-diyl diacetate | C19H30O4

4,4,8-Trimethyltricyclo[6.3.1.01,5]dodecane-2,9-diyl diacetate

  • Molecular FormulaC19H30O4
  • Average mass322.439 Da
  • Monoisotopic mass322.214417 Da
  • ChemSpider ID3656326

More details:

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

3a,7-Methano-3aH-cyclopentacyclooctene-3,6-diol, decahydro-1,1,7-trimethyl-, diacetate [ACD/Index Name]
4,4,8-Trimethyltricyclo[6.3.1.01,5]dodecan-2,9-diyl-diacetat [German] [ACD/IUPAC Name]
4,4,8-Trimethyltricyclo[6.3.1.01,5]dodecane-2,9-diyl diacetate [ACD/IUPAC Name]
Diacétate de 4,4,8-triméthyltricyclo[6.3.1.01,5]dodécane-2,9-diyle [French] [ACD/IUPAC Name]
CLOVANEDIOL DIACETATE

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

DivK1c_006334 [DBID]
KBio1_001278 [DBID]
KBio2_001194 [DBID]
KBio2_003762 [DBID]
KBio2_006330 [DBID]
KBio3_002227 [DBID]
KBioGR_002005 [DBID]
KBioSS_001194 [DBID]
SDCCGMLS-0066494.P001 [DBID]
SPBio_001673 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 379.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.7±3.0 kJ/mol
Flash Point: 177.8±24.4 °C
Index of Refraction: 1.507
Molar Refractivity: 87.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1635.51
ACD/KOC (pH 5.5): 6949.12
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1635.51
ACD/KOC (pH 7.4): 6949.12
Polar Surface Area: 53 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 39.3±5.0 dyne/cm
Molar Volume: 294.1±5.0 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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.3E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000242 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):  0.6259
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0004 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-006  atm-m3/mole
   Group Method:   4.55E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.271E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -4.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3906
   Biowin2 (Non-Linear Model)     :   0.8052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1307  (months      )
   Biowin4 (Primary Survey Model) :   3.3801  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8009
   Biowin6 (MITI Non-Linear Model):   0.6069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8225
 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):  0.0323 Pa (0.000242 mm Hg)
  Log Koa (Koawin est  ): 8.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3E-005 
       Octanol/air (Koa) model:  0.000236 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00335 
       Mackay model           :  0.00738 
       Octanol/air (Koa) model:  0.0185 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.5677 E-12 cm3/molecule-sec
      Half-Life =     0.576 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.913 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00537 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4328
      Log Koc:  3.636 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.293E-001  L/mol-sec
  Kb Half-Life at pH 8:      62.049  days   
  Kb Half-Life at pH 7:       1.699  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.051 (BCF = 1125)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.311E+004  hours   (962.8 days)
    Half-Life from Model Lake : 2.522E+005  hours   (1.051E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       0.107           13.8         1000       
   Water     7.92            1.44e+003    1000       
   Soil      73.8            2.88e+003    1000       
   Sediment  18.2            1.3e+004     0          
     Persistence Time: 2.69e+003 hr

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