ChemSpider 2D Image | Methyl (5aR,7aR,7bR,9aS,12R,12aR,12bR,14aR,14bR)-12-isopropenyl-5,5,7a,7b,14b-pentamethyl-2,4-dioxoicosahydro-9aH-cyclopenta[7,8]phenanthro[1,2-d]oxepine-9a-carboxylate | C31H46O5

Methyl (5aR,7aR,7bR,9aS,12R,12aR,12bR,14aR,14bR)-12-isopropenyl-5,5,7a,7b,14b-pentamethyl-2,4-dioxoicosahydro-9aH-cyclopenta[7,8]phenanthro[1,2-d]oxepine-9a-carboxylate

  • Molecular FormulaC31H46O5
  • Average mass498.694 Da
  • Monoisotopic mass498.334534 Da
  • ChemSpider ID9561369

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(5aR,7aR,7bR,9aS,12R,12aR,12bR,14aR,14bR)-12-Isopropényl-5,5,7a,7b,14b-pentaméthyl-2,4-dioxoicosahydro-9aH-cyclopenta[7,8]phénanthro[1,2-d]oxépine-9a-carboxylate de méthyle [French] [ACD/IUPAC Name]
9aH-Cyclopenta[7,8]phenanthro[1,2-d]oxepin-9a-carboxylic acid, eicosahydro-5,5,7a,7b,14b-pentamethyl-12-(1-methylethenyl)-2,4-dioxo-, methyl ester, (5aR,7aR,7bR,9aS,12R,12aR,12bR,14aR,14bR)- [ACD/Index Name]
Methyl (5aR,7aR,7bR,9aS,12R,12aR,12bR,14aR,14bR)-12-isopropenyl-5,5,7a,7b,14b-pentamethyl-2,4-dioxoicosahydro-9aH-cyclopenta[7,8]phenanthro[1,2-d]oxepine-9a-carboxylate [ACD/IUPAC Name]
Methyl-(5aR,7aR,7bR,9aS,12R,12aR,12bR,14aR,14bR)-12-isopropenyl-5,5,7a,7b,14b-pentamethyl-2,4-dioxoicosahydro-9aH-cyclopenta[7,8]phenanthro[1,2-d]oxepin-9a-carboxylat [German] [ACD/IUPAC Name]
2,3-Anhydride of 28-methyl ester of 2,3-secolup-20(29)- en-2,3,28-trioic acid
methyl (5aR,7aR,7bR,9aS,12R,12aR,12bR,14aR,14bR)-5,5,7a,7b,14b-pentamethyl-2,4-dioxo-12-(prop-1-en-2-yl)icosahydro-9aH-cyclopenta[7,8]phenanthro[1,2-d]oxepine-9a-carboxylate

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±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 235.4±30.2 °C
Index of Refraction: 1.515
Molar Refractivity: 138.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.41
ACD/LogD (pH 5.5): 6.69
ACD/BCF (pH 5.5): 71552.96
ACD/KOC (pH 5.5): 103877.84
ACD/LogD (pH 7.4): 6.69
ACD/BCF (pH 7.4): 71552.96
ACD/KOC (pH 7.4): 103877.84
Polar Surface Area: 70 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 459.0±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) =  8.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-010  (Modified Grain method)
    Subcooled liquid VP: 1.5E-008 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):  4.535e-005
       log Kow used: 8.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014603 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.924E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.44  (KowWin est)
  Log Kaw used:  -4.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2353
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1767  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5900  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1653
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2501
 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):  2E-006 Pa (1.5E-008 mm Hg)
  Log Koa (Koawin est  ): 12.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5 
       Octanol/air (Koa) model:  1.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.2522 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.640 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.126E+005
      Log Koc:  5.787 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.839 (BCF = 690.2)
       log Kow used: 8.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      885.7  hours   (36.9 days)
    Half-Life from Model Lake :       9850  hours   (410.4 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       0.0107          2.87         1000       
   Water     0.731           4.32e+003    1000       
   Soil      41.1            8.64e+003    1000       
   Sediment  58.2            3.89e+004    0          
     Persistence Time: 1.11e+004 hr

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