ChemSpider 2D Image | 3-(3-Acetoxy-8-hydroxy-3a,6-dimethyl-8-pentyldodecahydro-1H-cyclopenta[a]naphthalen-6-yl)propyl acetate | C27H46O5

3-(3-Acetoxy-8-hydroxy-3a,6-dimethyl-8-pentyldodecahydro-1H-cyclopenta[a]naphthalen-6-yl)propyl acetate

  • Molecular FormulaC27H46O5
  • Average mass450.651 Da
  • Monoisotopic mass450.334534 Da
  • ChemSpider ID549761

More details:

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

1H-Benz[e]indene-3,8-diol, 6-[3-(acetyloxy)propyl]dodecahydro-3a,6-dimethyl-8-pentyl-, 3-acetate [ACD/Index Name]
3-(3-Acetoxy-8-hydroxy-3a,6-dimethyl-8-pentyldodecahydro-1H-cyclopenta[a]naphthalen-6-yl)propyl acetate [ACD/IUPAC Name]
3-(3-Acetoxy-8-hydroxy-3a,6-dimethyl-8-pentyldodecahydro-1H-cyclopenta[a]naphthalin-6-yl)propyl-acetat [German] [ACD/IUPAC Name]
3-[3-(Acetyloxy)-8-hydroxy-3a,6-dimethyl-8-pentyldodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl acetate
Acétate de 3-(3-acétoxy-8-hydroxy-3a,6-diméthyl-8-pentyldodécahydro-1H-cyclopenta[a]naphtalén-6-yl)propyle [French] [ACD/IUPAC Name]
6-Pentyl-4-nor-3,5-secoandrostane 3,6,17β-triol 3,17-diacetate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 513.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.3±6.0 kJ/mol
Flash Point: 156.6±16.7 °C
Index of Refraction: 1.511
Molar Refractivity: 126.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.85
ACD/LogD (pH 5.5): 6.86
ACD/BCF (pH 5.5): 96451.23
ACD/KOC (pH 5.5): 128631.36
ACD/LogD (pH 7.4): 6.86
ACD/BCF (pH 7.4): 96451.23
ACD/KOC (pH 7.4): 128631.36
Polar Surface Area: 73 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 41.9±5.0 dyne/cm
Molar Volume: 421.3±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) =  6.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.43E-011  (Modified Grain method)
    Subcooled liquid VP: 2.33E-009 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):  0.005877
       log Kow used: 6.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0028785 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.66E-010  atm-m3/mole
   Group Method:   6.43E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.479E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.92  (KowWin est)
  Log Kaw used:  -7.565  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4380
   Biowin2 (Non-Linear Model)     :   0.8088
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1457  (months      )
   Biowin4 (Primary Survey Model) :   3.4642  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7778
   Biowin6 (MITI Non-Linear Model):   0.4037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9188
 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):  3.11E-007 Pa (2.33E-009 mm Hg)
  Log Koa (Koawin est  ): 14.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.66 
       Octanol/air (Koa) model:  75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.6327 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.239 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.999E+004
      Log Koc:  4.477 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.980E-001  L/mol-sec
  Kb Half-Life at pH 8:      40.511  days   
  Kb Half-Life at pH 7:       1.109  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.129 (BCF = 1344)
       log Kow used: 6.92 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.933E+008  hours   (8.054E+006 days)
    Half-Life from Model Lake : 2.109E+009  hours   (8.786E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.81  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.03  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       0.0059          6.48         1000       
   Water     1.35            1.44e+003    1000       
   Soil      42.1            2.88e+003    1000       
   Sediment  56.6            1.3e+004     0          
     Persistence Time: 5.89e+003 hr

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