ChemSpider 2D Image | 2-(2,13-Dihydroxy-3a,6,10,14-tetramethyl-3-oxo-3,3a,4,7,8,11,12,13,14,15,16,16a-dodecahydrocyclopenta[15]annulen-1-yl)propyl acetate | C27H42O5

2-(2,13-Dihydroxy-3a,6,10,14-tetramethyl-3-oxo-3,3a,4,7,8,11,12,13,14,15,16,16a-dodecahydrocyclopenta[15]annulen-1-yl)propyl acetate

  • Molecular FormulaC27H42O5
  • Average mass446.619 Da
  • Monoisotopic mass446.303223 Da
  • ChemSpider ID340053

More details:






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

1(3aH)-Cyclopentacyclopentadecenone, 3-[2-(acetyloxy)-1-methylethyl]-4,5,6,7,8,9,12,13,16,16a-decahydro-2,7-dihydroxy-6,10,14,16a-tetramethyl- [ACD/Index Name]
2-(2,13-Dihydroxy-3a,6,10,14-tetramethyl-3-oxo-3,3a,4,7,8,11,12,13,14,15,16,16a-dodecahydrocyclopenta[15]annulen-1-yl)propyl acetate [ACD/IUPAC Name]
2-(2,13-Dihydroxy-3a,6,10,14-tetramethyl-3-oxo-3,3a,4,7,8,11,12,13,14,15,16,16a-dodecahydrocyclopenta[15]annulen-1-yl)propyl-acetat [German] [ACD/IUPAC Name]
Acétate de 2-(2,13-dihydroxy-3a,6,10,14-tétraméthyl-3-oxo-3,3a,4,7,8,11,12,13,14,15,16,16a-dodécahydrocyclopenta[15]annulén-1-yl)propyle [French] [ACD/IUPAC Name]
2-(5,17-dihydroxy-4,8,12,15-tetramethyl-16-oxo-18-bicyclo[13.3.0]octadeca-8,12,17-trienyl)propyl acetate
4931-97-9 [RN]

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

NCI60_025691 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 588.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.8±6.0 kJ/mol
Flash Point: 187.3±23.6 °C
Index of Refraction: 1.507
Molar Refractivity: 126.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.58
ACD/LogD (pH 5.5): 5.86
ACD/BCF (pH 5.5): 16832.02
ACD/KOC (pH 5.5): 36865.80
ACD/LogD (pH 7.4): 5.86
ACD/BCF (pH 7.4): 16497.39
ACD/KOC (pH 7.4): 36132.90
Polar Surface Area: 84 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 426.0±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) =  7.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-015  (Modified Grain method)
    Subcooled liquid VP: 5.45E-013 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):  0.0008659
       log Kow used: 7.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0017061 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.636E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.92  (KowWin est)
  Log Kaw used:  -4.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8495
   Biowin2 (Non-Linear Model)     :   0.6911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4377  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5156  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4238
   Biowin6 (MITI Non-Linear Model):   0.0516
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9387
 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):  7.27E-011 Pa (5.45E-013 mm Hg)
  Log Koa (Koawin est  ): 12.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.13E+004 
       Octanol/air (Koa) model:  1.58 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 308.9752 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.925 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    93.393753 E-17 cm3/molecule-sec
      Half-Life =     0.012 Days (at 7E11 mol/cm3)
      Half-Life =     17.670 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  970.2
      Log Koc:  2.987 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.587E-002  L/mol-sec
  Kb Half-Life at pH 8:     121.782  days   
  Kb Half-Life at pH 7:       3.334  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.544 (BCF = 3502)
       log Kow used: 7.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3918  hours   (163.2 days)
    Half-Life from Model Lake : 4.292E+004  hours   (1788 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.00334         0.217        1000       
   Water     1.93            900          1000       
   Soil      28.2            1.8e+003     1000       
   Sediment  69.8            8.1e+003     0          
     Persistence Time: 3.09e+003 hr




                    

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