ChemSpider 2D Image | Dimethyl 2,2'-[3a,6-dimethyl-3-(6-methyl-2-heptanyl)dodecahydro-1H-cyclopenta[a]naphthalene-6,7-diyl]diacetate | C29H50O4

Dimethyl 2,2'-[3a,6-dimethyl-3-(6-methyl-2-heptanyl)dodecahydro-1H-cyclopenta[a]naphthalene-6,7-diyl]diacetate

  • Molecular FormulaC29H50O4
  • Average mass462.705 Da
  • Monoisotopic mass462.370911 Da
  • ChemSpider ID550039

More details:

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

1H-Benz[e]indene-6,7-diacetic acid, 3-(1,5-dimethylhexyl)dodecahydro-3a,6-dimethyl-, dimethyl ester [ACD/Index Name]
2,2'-[3a,6-Diméthyl-3-(6-méthyl-2-heptanyl)dodécahydro-1H-cyclopenta[a]naphtalène-6,7-diyl]diacétate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 2,2'-[3a,6-dimethyl-3-(6-methyl-2-heptanyl)dodecahydro-1H-cyclopenta[a]naphthalene-6,7-diyl]diacetate [ACD/IUPAC Name]
Dimethyl-2,2'-[3a,6-dimethyl-3-(6-methyl-2-heptanyl)dodecahydro-1H-cyclopenta[a]naphthalin-6,7-diyl]diacetat [German] [ACD/IUPAC Name]
2,3-Secocholestane-2,3-dioic acid, dimethyl ester, (5β)-

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

Density: 1.0±0.1 g/cm3
Boiling Point: 503.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 235.5±21.0 °C
Index of Refraction: 1.474
Molar Refractivity: 133.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 9.71
ACD/LogD (pH 5.5): 8.74
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1354073.88
ACD/LogD (pH 7.4): 8.74
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1354073.88
Polar Surface Area: 53 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 476.0±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) =  9.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.27E-008  (Modified Grain method)
    Subcooled liquid VP: 6.57E-007 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):  1.537e-005
       log Kow used: 9.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9619e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-005  atm-m3/mole
   Group Method:   1.44E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.691E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.26  (KowWin est)
  Log Kaw used:  -2.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.142
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5078
   Biowin2 (Non-Linear Model)     :   0.7596
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0328  (months      )
   Biowin4 (Primary Survey Model) :   3.3312  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4874
   Biowin6 (MITI Non-Linear Model):   0.0923
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7703
 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):  8.76E-005 Pa (6.57E-007 mm Hg)
  Log Koa (Koawin est  ): 12.142
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0342 
       Octanol/air (Koa) model:  0.34 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.553 
       Mackay model           :  0.733 
       Octanol/air (Koa) model:  0.965 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.4563 E-12 cm3/molecule-sec
      Half-Life =     0.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.725 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.643 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.905E+006
      Log Koc:  6.280 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.347E-002  L/mol-sec
  Kb Half-Life at pH 8:     341.837  days   
  Kb Half-Life at pH 7:       9.359  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.717 (BCF = 52.1)
       log Kow used: 9.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      876.8  hours   (36.53 days)
    Half-Life from Model Lake :       9745  hours   (406.1 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0556          7.45         1000       
   Water     1.35            1.44e+003    1000       
   Soil      32              2.88e+003    1000       
   Sediment  66.6            1.3e+004     0          
     Persistence Time: 4.92e+003 hr

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