ChemSpider 2D Image | deoxoscalarin acetate | C29H44O5

deoxoscalarin acetate

  • Molecular FormulaC29H44O5
  • Average mass472.657 Da
  • Monoisotopic mass472.318878 Da
  • ChemSpider ID20169597

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,5aS,5bR,7aS,11aS,11bR,13S,13aS,13bS)-5b,8,8,11a,13a-Pentamethyl-1,3,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydrochryseno[1,2-c]furan-1,13-diyl diacetate [ACD/IUPAC Name]
(1S,5aS,5bR,7aS,11aS,11bR,13S,13aS,13bS)-5b,8,8,11a,13a-Pentamethyl-1,3,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydrochryseno[1,2-c]furan-1,13-diyl-diacetat [German] [ACD/IUPAC Name]
Chryseno[1,2-c]furan-1,13-diol, 1,3,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-5b,8,8,11a,13a-pentamethyl-, diacetate, (1S,5aS,5bR,7aS,11aS,11bR,13S,13aS,13bS)- [ACD/Index Name]
deoxoscalarin acetate
Diacétate de (1S,5aS,5bR,7aS,11aS,11bR,13S,13aS,13bS)-5b,8,8,11a,13a-pentaméthyl-1,3,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadécahydrochryséno[1,2-c]furane-1,13-diyle [French] [ACD/IUPAC Name]
19-acetyl-12α-deoxoscalarin
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL487404/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 523.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 219.4±30.2 °C
Index of Refraction: 1.538
Molar Refractivity: 131.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.55
ACD/LogD (pH 5.5): 7.13
ACD/BCF (pH 5.5): 153920.64
ACD/KOC (pH 5.5): 179739.66
ACD/LogD (pH 7.4): 7.13
ACD/BCF (pH 7.4): 153920.64
ACD/KOC (pH 7.4): 179739.66
Polar Surface Area: 62 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 42.8±5.0 dyne/cm
Molar Volume: 419.4±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) =  6.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.87E-009  (Modified Grain method)
    Subcooled liquid VP: 2.12E-007 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):  0.006602
       log Kow used: 6.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21575 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.72E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.588E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.10  (KowWin est)
  Log Kaw used:  -5.631  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.731
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2122
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5779  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0002  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5069
   Biowin6 (MITI Non-Linear Model):   0.0305
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7683
 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):  2.83E-005 Pa (2.12E-007 mm Hg)
  Log Koa (Koawin est  ): 11.731
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.106 
       Octanol/air (Koa) model:  0.132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.793 
       Mackay model           :  0.895 
       Octanol/air (Koa) model:  0.914 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.4040 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.962 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.844 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.452E+005
      Log Koc:  5.162 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.294E-002  L/mol-sec
  Kb Half-Life at pH 8:     243.515  days   
  Kb Half-Life at pH 7:       6.667  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.997 (BCF = 9940)
       log Kow used: 6.10 (estimated)

 Volatilization from Water:
    Henry LC:  5.72E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.226E+004  hours   (927.3 days)
    Half-Life from Model Lake :  2.43E+005  hours   (1.012E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.54  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.77  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       0.00245         0.48         1000       
   Water     1.44            4.32e+003    1000       
   Soil      46.2            8.64e+003    1000       
   Sediment  52.4            3.89e+004    0          
     Persistence Time: 9.16e+003 hr

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