ChemSpider 2D Image | 17-(3-Furyl)-4,4,8-trimethyl-3,15-dioxoandrost-1-en-7-yl acetate | C28H36O5

17-(3-Furyl)-4,4,8-trimethyl-3,15-dioxoandrost-1-en-7-yl acetate

  • Molecular FormulaC28H36O5
  • Average mass452.582 Da
  • Monoisotopic mass452.256287 Da
  • ChemSpider ID298061

More details:

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

17-(3-Furyl)-4,4,8-trimethyl-3,15-dioxoandrost-1-en-7-yl acetate [ACD/IUPAC Name]
17-(3-Furyl)-4,4,8-trimethyl-3,15-dioxoandrost-1-en-7-yl-acetat [German] [ACD/IUPAC Name]
Acétate de 17-(3-furyl)-4,4,8-triméthyl-3,15-dioxoandrost-1-én-7-yle [French] [ACD/IUPAC Name]
Androst-1-ene-3,15-dione, 7-(acetyloxy)-17-(3-furanyl)-4,4,8-trimethyl- [ACD/Index Name]
[17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3,15-dioxo-6,7,9,11,12,14,16,17-octahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate
18046-82-7 [RN]
NEOTRICHILINONE, 7-ACETYL-

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

NSC349983 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 544.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 283.0±30.1 °C
Index of Refraction: 1.561
Molar Refractivity: 124.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 4.70
ACD/BCF (pH 5.5): 2196.56
ACD/KOC (pH 5.5): 8582.55
ACD/LogD (pH 7.4): 4.70
ACD/BCF (pH 7.4): 2196.56
ACD/KOC (pH 7.4): 8582.55
Polar Surface Area: 74 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 46.6±5.0 dyne/cm
Molar Volume: 383.1±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-010  (Modified Grain method)
    Subcooled liquid VP: 1.54E-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):  0.2393
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12641 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.409E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -9.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.662
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0389
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3709  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6970  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3738
   Biowin6 (MITI Non-Linear Model):   0.0264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4272
 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):  2.05E-006 Pa (1.54E-008 mm Hg)
  Log Koa (Koawin est  ): 13.662
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46 
       Octanol/air (Koa) model:  11.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 180.3577 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.712 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.732E+004
      Log Koc:  4.988 

 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  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.706 (BCF = 508.5)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.897E+007  hours   (3.707E+006 days)
    Half-Life from Model Lake : 9.706E+008  hours   (4.044E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.00164         1.41         1000       
   Water     3.92            4.32e+003    1000       
   Soil      91.2            8.64e+003    1000       
   Sediment  4.91            3.89e+004    0          
     Persistence Time: 7.77e+003 hr

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