ChemSpider 2D Image | 12-O-deacetyl-19-deoxyscalarin | C25H38O3

12-O-deacetyl-19-deoxyscalarin

  • Molecular FormulaC25H38O3
  • Average mass386.567 Da
  • Monoisotopic mass386.282104 Da
  • ChemSpider ID8747631

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-13-Hydroxy-5b,8,8,11a,13a-pentamethyl-5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydrochryseno[1,2-c]furan-3(1H)-on [German] [ACD/IUPAC Name]
(5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-13-Hydroxy-5b,8,8,11a,13a-pentamethyl-5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydrochryseno[1,2-c]furan-3(1H)-one [ACD/IUPAC Name]
(5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-13-Hydroxy-5b,8,8,11a,13a-pentaméthyl-5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-hexadécahydrochryséno[1,2-c]furan-3(1H)-one [French] [ACD/IUPAC Name]
12-O-deacetyl-19-deoxyscalarin
Chryseno[1,2-c]furan-3(1H)-one, 5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydro-13-hydroxy-5b,8,8,11a,13a-pentamethyl-, (5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)- [ACD/Index Name]
12-O-deacetyl-12-epi-19-deoxyscalarin
25-dehydroxy-12-epi-deactylscalarin
CHEMBL250263

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

Density: 1.1±0.1 g/cm3
Boiling Point: 519.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.2±6.0 kJ/mol
Flash Point: 202.2±22.9 °C
Index of Refraction: 1.558
Molar Refractivity: 110.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.39
ACD/LogD (pH 5.5): 6.03
ACD/BCF (pH 5.5): 22710.86
ACD/KOC (pH 5.5): 45685.42
ACD/LogD (pH 7.4): 6.03
ACD/BCF (pH 7.4): 22710.86
ACD/KOC (pH 7.4): 45685.42
Polar Surface Area: 47 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 44.5±5.0 dyne/cm
Molar Volume: 342.8±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.99E-012  (Modified Grain method)
    Subcooled liquid VP: 7.65E-010 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):  2.157
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4743 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.356E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -5.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1607
   Biowin2 (Non-Linear Model)     :   0.0151
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7966  (months      )
   Biowin4 (Primary Survey Model) :   3.0346  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5657
   Biowin6 (MITI Non-Linear Model):   0.0982
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4305
 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):  1.02E-007 Pa (7.65E-010 mm Hg)
  Log Koa (Koawin est  ): 10.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.4 
       Octanol/air (Koa) model:  0.0049 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.282 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.1762 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.969 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.416E+004
      Log Koc:  4.734 

 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 = 2.677 (BCF = 475)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.825E+004  hours   (1594 days)
    Half-Life from Model Lake : 4.174E+005  hours   (1.739E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       0.0446          1.91         1000       
   Water     11.8            1.44e+003    1000       
   Soil      79.1            2.88e+003    1000       
   Sediment  9.02            1.3e+004     0          
     Persistence Time: 1.86e+003 hr

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