ChemSpider 2D Image | 12-epi-scalarin | C27H40O5

12-epi-scalarin

  • Molecular FormulaC27H40O5
  • Average mass444.603 Da
  • Monoisotopic mass444.287567 Da
  • ChemSpider ID8518896

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-1-Hydroxy-5b,8,8,11a,13a-pentamethyl-3-oxo-1,3,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydrochryseno[1,2-c]furan-13-yl acetate [ACD/IUPAC Name]
(1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-1-Hydroxy-5b,8,8,11a,13a-pentamethyl-3-oxo-1,3,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydrochryseno[1,2-c]furan-13-yl-acetat [German] [ACD/IUPAC Name]
12-epi-scalarin
Acétate de (1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-1-hydroxy-5b,8,8,11a,13a-pentaméthyl-3-oxo-1,3,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadécahydrochryséno[1,2-c]furan-13-yle [French] [ACD/IUPAC Name]
Chryseno[1,2-c]furan-3(1H)-one, 13-(acetyloxy)-5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydro-1-hydroxy-5b,8,8,11a,13a-pentamethyl-, (1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)- [ACD/Index Name]
(17a(1)R)-12β-acetoxy-17a(1)-hydroxy-4,4,8,17,17aβ-pentamethyl-17a-homo-5α-androst-16-ene-17,17a(1)-carbolactone
CHEMBL269105

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

Density: 1.2±0.1 g/cm3
Boiling Point: 563.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.3±6.0 kJ/mol
Flash Point: 182.1±23.6 °C
Index of Refraction: 1.556
Molar Refractivity: 121.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.17
ACD/LogD (pH 5.5): 5.65
ACD/BCF (pH 5.5): 11621.18
ACD/KOC (pH 5.5): 28281.00
ACD/LogD (pH 7.4): 5.65
ACD/BCF (pH 7.4): 11618.74
ACD/KOC (pH 7.4): 28275.04
Polar Surface Area: 73 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 46.6±5.0 dyne/cm
Molar Volume: 378.5±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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-013  (Modified Grain method)
    Subcooled liquid VP: 3E-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):  0.2526
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9325 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.17E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.026E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -8.533  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.583
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3072
   Biowin2 (Non-Linear Model)     :   0.2848
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8085  (months      )
   Biowin4 (Primary Survey Model) :   3.1799  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7299
   Biowin6 (MITI Non-Linear Model):   0.1427
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1787
 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):  4E-009 Pa (3E-011 mm Hg)
  Log Koa (Koawin est  ): 13.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  750 
       Octanol/air (Koa) model:  9.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.0175 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.915 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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    :  2.422E+004
      Log Koc:  4.384 

 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 = 3.190 (BCF = 1550)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  7.17E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.722E+007  hours   (7.174E+005 days)
    Half-Life from Model Lake : 1.878E+008  hours   (7.826E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              79.23  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.54  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       0.035           1.89         1000       
   Water     8.33            1.44e+003    1000       
   Soil      63.3            2.88e+003    1000       
   Sediment  28.3            1.3e+004     0          
     Persistence Time: 2.33e+003 hr

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