ChemSpider 2D Image | ANTHOTHECOL | C28H32O7

ANTHOTHECOL

  • Molecular FormulaC28H32O7
  • Average mass480.549 Da
  • Monoisotopic mass480.214813 Da
  • ChemSpider ID10222115
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(11α,13α,14β,15β,17α)-17-(3-Furyl)-6-hydroxy-4,4,8-trimethyl-3,7-dioxo-14,15-epoxyandrosta-1,5-dien-11-yl acetate [ACD/IUPAC Name]
(11α,13α,14β,15β,17α)-17-(3-Furyl)-6-hydroxy-4,4,8-trimethyl-3,7-dioxo-14,15-epoxyandrosta-1,5-dien-11-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (11α,13α,14β,15β,17α)-17-(3-furyl)-6-hydroxy-4,4,8-triméthyl-3,7-dioxo-14,15-époxyandrosta-1,5-dién-11-yle [French] [ACD/IUPAC Name]
Androsta-1,5-diene-3,7-dione, 11-(acetyloxy)-14,15-epoxy-17-(3-furanyl)-6-hydroxy-4,4,8-trimethyl-, (11α,13α,14β,15β,17α)- [ACD/Index Name]
ANTHOTHECOL
10410-83-0 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 623.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.0±3.0 kJ/mol
Flash Point: 330.7±31.5 °C
Index of Refraction: 1.610
Molar Refractivity: 124.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 156.52
ACD/KOC (pH 5.5): 1295.12
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 141.30
ACD/KOC (pH 7.4): 1169.20
Polar Surface Area: 106 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 56.4±5.0 dyne/cm
Molar Volume: 360.3±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-015  (Modified Grain method)
    Subcooled liquid VP: 1.02E-012 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):  0.4598
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011086 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.473E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -12.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3470
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2483  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6229  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4689
   Biowin6 (MITI Non-Linear Model):   0.0304
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6853
 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):  1.36E-010 Pa (1.02E-012 mm Hg)
  Log Koa (Koawin est  ): 16.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E+004 
       Octanol/air (Koa) model:  3.86E+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 = 268.9433 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.635 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  482.5
      Log Koc:  2.683 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.014E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.184  days   
  Kb Half-Life at pH 7:       7.288  years  

  Total Ka (acid-catalyzed) at 25 deg C :  2.621E-002  L/mol-sec
  Ka Half-Life at pH 7:       8.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.290 (BCF = 195.2)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.088E+011  hours   (4.532E+009 days)
    Half-Life from Model Lake : 1.187E+012  hours   (4.944E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.00718         0.943        1000       
   Water     6               4.32e+003    1000       
   Soil      92.1            8.64e+003    1000       
   Sediment  1.87            3.89e+004    0          
     Persistence Time: 5.06e+003 hr




                    

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