ChemSpider 2D Image | (3S,6aS,6bR,8aR,12aR,12bS,14aR,14bS)-4,4,6b,8a,11,11,12b,14a-Octamethyl-1,2,3,4,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydro-3-picenyl acetate | C32H52O2

(3S,6aS,6bR,8aR,12aR,12bS,14aR,14bS)-4,4,6b,8a,11,11,12b,14a-Octamethyl-1,2,3,4,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydro-3-picenyl acetate

  • Molecular FormulaC32H52O2
  • Average mass468.754 Da
  • Monoisotopic mass468.396729 Da
  • ChemSpider ID10221797
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(3S,6aS,6bR,8aR,12aR,12bS,14aR,14bS)-4,4,6b,8a,11,11,12b,14a-Octamethyl-1,2,3,4,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydro-3-picenyl acetate [ACD/IUPAC Name]
(3S,6aS,6bR,8aR,12aR,12bS,14aR,14bS)-4,4,6b,8a,11,11,12b,14a-Octamethyl-1,2,3,4,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydro-3-picenyl-acetat [German] [ACD/IUPAC Name]
3-Picenol, 1,2,3,4,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-eicosahydro-4,4,6b,8a,11,11,12b,14a-octamethyl-, acetate, (3S,6aS,6bR,8aR,12aR,12bS,14aR,14bS)- [ACD/Index Name]
6426-44-4 [RN]
Acétate de (3S,6aS,6bR,8aR,12aR,12bS,14aR,14bS)-4,4,6b,8a,11,11,12b,14a-octaméthyl-1,2,3,4,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydro-3-picényle [French] [ACD/IUPAC Name]
Glutinol acetate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 505.1±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 256.2±11.8 °C
Index of Refraction: 1.529
Molar Refractivity: 141.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 12.00
ACD/LogD (pH 5.5): 11.12
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 11.12
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 26 Å2
Polarizability: 56.1±0.5 10-24cm3
Surface Tension: 38.7±5.0 dyne/cm
Molar Volume: 458.6±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) =  11.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-009  (Modified Grain method)
    Subcooled liquid VP: 2.19E-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):  1.505e-007
       log Kow used: 11.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.7439e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.430E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.57  (KowWin est)
  Log Kaw used:  -0.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.909
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4050
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0307  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4797  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3239
   Biowin6 (MITI Non-Linear Model):   0.0160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8295
 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):  2.92E-005 Pa (2.19E-007 mm Hg)
  Log Koa (Koawin est  ): 11.909
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.103 
       Octanol/air (Koa) model:  0.199 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.788 
       Mackay model           :  0.892 
       Octanol/air (Koa) model:  0.941 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.9979 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.097 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.84 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.024E+007
      Log Koc:  7.605 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.805E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.829  years  
  Kb Half-Life at pH 7:      78.287  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 11.57 (estimated)

 Volatilization from Water:
    Henry LC:  0.0112 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.323  hours
    Half-Life from Model Lake :      206.9  hours   (8.62 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  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       0.00574         1.38         1000       
   Water     0.741           4.32e+003    1000       
   Soil      40              8.64e+003    1000       
   Sediment  59.3            3.89e+004    0          
     Persistence Time: 1.08e+004 hr




                    

Click to predict properties on the Chemicalize site






Advertisement