ChemSpider 2D Image | Methyl (4R,4aR,4bS,6aS,12aS,12bR,14R,14aS)-4-acetoxy-14-hydroxy-1,1,4a,6a,12b-pentamethyl-2,3,4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-tetradecahydro-1H-naphtho[2,1-a]xanthene-10-carboxylate | C30H42O6

Methyl (4R,4aR,4bS,6aS,12aS,12bR,14R,14aS)-4-acetoxy-14-hydroxy-1,1,4a,6a,12b-pentamethyl-2,3,4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-tetradecahydro-1H-naphtho[2,1-a]xanthene-10-carboxylate

  • Molecular FormulaC30H42O6
  • Average mass498.651 Da
  • Monoisotopic mass498.298126 Da
  • ChemSpider ID8919269
  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(4R,4aR,4bS,6aS,12aS,12bR,14R,14aS)-4-Acétoxy-14-hydroxy-1,1,4a,6a,12b-pentaméthyl-2,3,4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-tétradécahydro-1H-naphto[2,1-a]xanthène-10-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-Naphtho[2,1-a]xanthene-10-carboxylic acid, 4-(acetyloxy)-2,3,4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-tetradecahydro-14-hydroxy-1,1,4a,6a,12b-pentamethyl-, methyl ester, (4R,4aR,4bS,6aS,12aS,12bR,14R,14 aS)- [ACD/Index Name]
Methyl (4R,4aR,4bS,6aS,12aS,12bR,14R,14aS)-4-acetoxy-14-hydroxy-1,1,4a,6a,12b-pentamethyl-2,3,4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-tetradecahydro-1H-naphtho[2,1-a]xanthene-10-carboxylate [ACD/IUPAC Name]
Methyl-(4R,4aR,4bS,6aS,12aS,12bR,14R,14aS)-4-acetoxy-14-hydroxy-1,1,4a,6a,12b-pentamethyl-2,3,4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-tetradecahydro-1H-naphtho[2,1-a]xanthen-10-carboxylat [German] [ACD/IUPAC Name]
(4R,4aR,4bS,6aS,12aS,12bR,14R,14aS)-methyl 4-acetoxy-14-hydroxy-1,1,4a,6a,12b-pentamethyl-2,3,4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-tetradecahydro-1H-naphtho[2,1-a]xanthene-10-carboxylate
1H-naphtho[2,1-a]xanthene-10-carboxylic acid, 4-(acetyloxy)-2,3,4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-tetradecahydro-14-hydroxy-1,1,4a,6a,12b-pentamethyl-, methyl ester, (4R,4aR,4bS,6aS,12aS,12bR,14R,14aS)-
methyl (4R,4aR,4bS,6aS,12aS,12bR,14R,14aS)-4-(acetyloxy)-14-hydroxy-1,1,4a,6a,12b-pentamethyl-2,3,4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-tetradecahydro-1H-naphtho[2,1-a]xanthene-10-carboxylate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 581.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 181.9±23.6 °C
Index of Refraction: 1.566
Molar Refractivity: 136.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.12
ACD/LogD (pH 5.5): 7.09
ACD/BCF (pH 5.5): 145050.44
ACD/KOC (pH 5.5): 172263.28
ACD/LogD (pH 7.4): 7.09
ACD/BCF (pH 7.4): 145050.44
ACD/KOC (pH 7.4): 172263.28
Polar Surface Area: 82 Å2
Polarizability: 54.2±0.5 10-24cm3
Surface Tension: 48.9±5.0 dyne/cm
Molar Volume: 418.7±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) =  6.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-013  (Modified Grain method)
    Subcooled liquid VP: 3.01E-011 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):  0.01585
       log Kow used: 6.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14374 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-012  atm-m3/mole
   Group Method:   5.48E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.066E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.06  (KowWin est)
  Log Kaw used:  -10.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4681
   Biowin2 (Non-Linear Model)     :   0.7571
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5561  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1105  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6756
   Biowin6 (MITI Non-Linear Model):   0.1045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2143
 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):  4.01E-009 Pa (3.01E-011 mm Hg)
  Log Koa (Koawin est  ): 16.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  748 
       Octanol/air (Koa) model:  5.65E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.2452 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.411 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5.675E+004
      Log Koc:  4.754 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.337E-002  L/mol-sec
  Kb Half-Life at pH 8:     240.385  days   
  Kb Half-Life at pH 7:       6.581  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.965 (BCF = 9217)
       log Kow used: 6.06 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.386E+010  hours   (9.941E+008 days)
    Half-Life from Model Lake : 2.603E+011  hours   (1.084E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.39  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.62  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       0.00218         4.82         1000       
   Water     1.16            4.32e+003    1000       
   Soil      58.6            8.64e+003    1000       
   Sediment  40.2            3.89e+004    0          
     Persistence Time: 1.26e+004 hr


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