ChemSpider 2D Image | 12-O-deacetylscalarafuran | C25H38O2

12-O-deacetylscalarafuran

  • Molecular FormulaC25H38O2
  • Average mass370.568 Da
  • Monoisotopic mass370.287170 Da
  • ChemSpider ID555080

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(5aS,5bR,7aS,11aS,11bR,13R,13aS)-5b,8,8,11a,13a-Pentamethyl-4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-hexadecahydrochryseno[1,2-c]furan-13-ol [ACD/IUPAC Name]
(5aS,5bR,7aS,11aS,11bR,13R,13aS)-5b,8,8,11a,13a-Pentamethyl-4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-hexadecahydrochryseno[1,2-c]furan-13-ol [German] [ACD/IUPAC Name]
(5aS,5bR,7aS,11aS,11bR,13R,13aS)-5b,8,8,11a,13a-Pentaméthyl-4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-hexadécahydrochryséno[1,2-c]furan-13-ol [French] [ACD/IUPAC Name]
12-O-deacetylscalarafuran
Chryseno[1,2-c]furan-13-ol, 4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-hexadecahydro-5b,8,8,11a,13a-pentamethyl-, (5aS,5bR,7aS,11aS,11bR,13R,13aS)- [ACD/Index Name]
5b,8,8,11a,13a-Pentamethyl-4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-hexadecahydro-2-oxa-cyclopenta[a]chrysen-13-ol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL516899/
rel-(5aR,5bS,7aR,11aR,11bS,13S,13aR)-5b,8,8,11a,13a-pentamethyl-4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-hexadecahydrochryseno[1,2-c]furan-13-ol

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

Density: 1.0±0.1 g/cm3
Boiling Point: 452.9±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 227.7±25.4 °C
Index of Refraction: 1.530
Molar Refractivity: 109.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 8.32
ACD/LogD (pH 5.5): 7.29
ACD/BCF (pH 5.5): 205639.50
ACD/KOC (pH 5.5): 221155.13
ACD/LogD (pH 7.4): 7.29
ACD/BCF (pH 7.4): 205639.50
ACD/KOC (pH 7.4): 221155.13
Polar Surface Area: 33 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 354.6±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) =  7.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.61E-010  (Modified Grain method)
    Subcooled liquid VP: 3.64E-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):  0.01344
       log Kow used: 7.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20246 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.487E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.08  (KowWin est)
  Log Kaw used:  -4.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0488
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6169  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7602  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1919
   Biowin6 (MITI Non-Linear Model):   0.0145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7609
 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):  4.85E-006 Pa (3.64E-008 mm Hg)
  Log Koa (Koawin est  ): 11.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.618 
       Octanol/air (Koa) model:  0.0366 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  0.746 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.8493 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.834 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.671E+005
      Log Koc:  5.824 

 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 = 4.697 (BCF = 4.972e+004)
       log Kow used: 7.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      574.1  hours   (23.92 days)
    Half-Life from Model Lake :       6424  hours   (267.7 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  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       0.00687         1.67         1000       
   Water     0.817           4.32e+003    1000       
   Soil      41.1            8.64e+003    1000       
   Sediment  58.1            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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