ChemSpider 2D Image | (4aR,6bS,8aS,10S,12aS,12bS,14aS,14bS)-10-Acetoxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-octadecahydro-4a(2H)-picenecarboxylic acid | C32H50O4

(4aR,6bS,8aS,10S,12aS,12bS,14aS,14bS)-10-Acetoxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-octadecahydro-4a(2H)-picenecarboxylic acid

  • Molecular FormulaC32H50O4
  • Average mass498.737 Da
  • Monoisotopic mass498.370911 Da
  • ChemSpider ID556932

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(4aR,6bS,8aS,10S,12aS,12bS,14aS,14bS)-10-Acetoxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-octadecahydro-4a(2H)-picencarbonsäure [German] [ACD/IUPAC Name]
(4aR,6bS,8aS,10S,12aS,12bS,14aS,14bS)-10-Acetoxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-octadecahydro-4a(2H)-picenecarboxylic acid [ACD/IUPAC Name]
4a(2H)-Picenecarboxylic acid, 10-(acetyloxy)-1,3,4,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-octadecahydro-2,2,6b,9,9,12a,14a-heptamethyl-, (4aR,6bS,8aS,10S,12aS,12bS,14aS,14bS)- [ACD/Index Name]
Acide (4aR,6bS,8aS,10S,12aS,12bS,14aS,14bS)-10-acétoxy-2,2,6b,9,9,12a,14a-heptaméthyl-1,3,4,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-octadécahydro-4a(2H)-picènecarboxylique [French] [ACD/IUPAC Name]
10-(acetyloxy)-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-octadecahydropicene-4a(2H)-carboxylic acid (non-preferred name)
28937-85-1 [RN]
3-O-Acetyl-Aleuritolic Acid

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

Density: 1.1±0.1 g/cm3
Boiling Point: 564.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 92.7±6.0 kJ/mol
Flash Point: 170.4±23.6 °C
Index of Refraction: 1.545
Molar Refractivity: 143.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 10.02
ACD/LogD (pH 5.5): 8.48
ACD/BCF (pH 5.5): 928399.31
ACD/KOC (pH 5.5): 329205.81
ACD/LogD (pH 7.4): 6.68
ACD/BCF (pH 7.4): 14628.45
ACD/KOC (pH 7.4): 5187.17
Polar Surface Area: 64 Å2
Polarizability: 56.8±0.5 10-24cm3
Surface Tension: 44.0±5.0 dyne/cm
Molar Volume: 452.6±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) =  8.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-011  (Modified Grain method)
    Subcooled liquid VP: 3.54E-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):  4.038e-005
       log Kow used: 8.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0040467 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.29E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.705E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.96  (KowWin est)
  Log Kaw used:  -5.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.550
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3466
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3291  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8220  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4155
   Biowin6 (MITI Non-Linear Model):   0.0205
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5631
 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):  4.72E-007 Pa (3.54E-009 mm Hg)
  Log Koa (Koawin est  ): 14.550
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.36 
       Octanol/air (Koa) model:  87.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.0257 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.087 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.248E+006
      Log Koc:  6.352 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.014E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.184  days   
  Kb Half-Life at pH 7:       7.288  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.000 (BCF = 10)
       log Kow used: 8.96 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.079E+004  hours   (866.2 days)
    Half-Life from Model Lake :  2.27E+005  hours   (9458 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00786         2            1000       
   Water     0.735           4.32e+003    1000       
   Soil      40.6            8.64e+003    1000       
   Sediment  58.7            3.89e+004    0          
     Persistence Time: 1.09e+004 hr

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