ChemSpider 2D Image | (2S,4aR,4bS,6aS,12aS,12bR)-4a,6a-Dimethyl-9,11-dioxo-2,3,4,4a,4b,5,6,6a,8,8a,9,11,11a,11b,12,12a,12b,13-octadecahydro-1H-naphtho[1',2':7,8]fluoreno[1,2-c]furan-2,7-diyl diacetate | C29H36O7

(2S,4aR,4bS,6aS,12aS,12bR)-4a,6a-Dimethyl-9,11-dioxo-2,3,4,4a,4b,5,6,6a,8,8a,9,11,11a,11b,12,12a,12b,13-octadecahydro-1H-naphtho[1',2':7,8]fluoreno[1,2-c]furan-2,7-diyl diacetate

  • Molecular FormulaC29H36O7
  • Average mass496.592 Da
  • Monoisotopic mass496.246094 Da
  • ChemSpider ID216479
  • defined stereocentres - 6 of 9 defined stereocentres


More details:






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

(2S,4aR,4bS,6aS,12aS,12bR)-4a,6a-Dimethyl-9,11-dioxo-2,3,4,4a,4b,5,6,6a,8,8a,9,11,11a,11b,12,12a,12b,13-octadecahydro-1H-naphtho[1',2':7,8]fluoreno[1,2-c]furan-2,7-diyl diacetate [ACD/IUPAC Name]
(2S,4aR,4bS,6aS,12aS,12bR)-4a,6a-Dimethyl-9,11-dioxo-2,3,4,4a,4b,5,6,6a,8,8a,9,11,11a,11b,12,12a,12b,13-octadecahydro-1H-naphtho[1',2':7,8]fluoreno[1,2-c]furan-2,7-diyl-diacetat [German] [ACD/IUPAC Name]
1H-Naphtho[1',2':7,8]fluoreno[1,2-c]furan-9,11-dione, 2,7-bis(acetyloxy)-2,3,4,4a,4b,5,6,6a,8,8a,11a,11b,12,12a,12b,13-hexadecahydro-4a,6a-dimethyl-, (2S,4aR,4bS,6aS,12aS,12bR)- [ACD/Index Name]
Diacétate de (2S,4aR,4bS,6aS,12aS,12bR)-4a,6a-diméthyl-9,11-dioxo-2,3,4,4a,4b,5,6,6a,8,8a,9,11,11a,11b,12,12a,12b,13-octadécahydro-1H-naphto[1',2':7,8]fluoréno[1,2-c]furane-2,7-diyle [French] [ACD/IUPAC Name]
11H-Indeno[2,1-a]phenanthrene-9,10-dicarboxylic anhydride, 1,2,3,4,4a,4b,5,6,6a,8,9,10,10a,11a,11b, 12-hexadecahydro-2,7-dihydroxy-4a,6a-dimethyl-, diacetate
11H-Indeno[2,1-a]phenanthrene-9,10-dicarboxylic anhydride, 1,2,3,4,4a,4b,5,6,6a,8,9,10,10a,11a,11b,12-hexadecahydro-2,7-dihydroxy-4a,6a-dimethyl-, diacetate
16, 17-(1',2'-cyclohex-2'-eno)androst-5-ene-5',6'-dicarboxylic anhydride diacetate
16,17-(1', 2'-Cyclohex-2'-eno)androst-5-ene-5',6'-dicarboxylic anhydride, 3β,3'-dihydroxy-, diacetate
24359-05-5 [RN]
Searle 35

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

NSC61716 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 638.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.3±3.0 kJ/mol
Flash Point: 270.7±31.5 °C
Index of Refraction: 1.580
Molar Refractivity: 128.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 5.13
ACD/BCF (pH 5.5): 4681.27
ACD/KOC (pH 5.5): 14751.61
ACD/LogD (pH 7.4): 5.13
ACD/BCF (pH 7.4): 4681.27
ACD/KOC (pH 7.4): 14751.61
Polar Surface Area: 96 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 51.9±5.0 dyne/cm
Molar Volume: 387.0±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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.46E-011  (Modified Grain method)
    Subcooled liquid VP: 5.79E-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):  0.02606
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1251 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.87E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.369E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -6.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4916
   Biowin2 (Non-Linear Model)     :   0.6614
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9579  (months      )
   Biowin4 (Primary Survey Model) :   3.2823  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3102
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5644
 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):  7.72E-007 Pa (5.79E-009 mm Hg)
  Log Koa (Koawin est  ): 11.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.89 
       Octanol/air (Koa) model:  0.205 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.942 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.5916 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.571 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.547E+004
      Log Koc:  4.658 

 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 = 3.322 (BCF = 2099)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.87E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.679E+005  hours   (1.116E+004 days)
    Half-Life from Model Lake : 2.923E+006  hours   (1.218E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              83.55  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.84  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       0.0131          0.708        1000       
   Water     7.29            1.44e+003    1000       
   Soil      57.1            2.88e+003    1000       
   Sediment  35.6            1.3e+004     0          
     Persistence Time: 2.49e+003 hr




                    

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