ChemSpider 2D Image | VIRILON | C27H40O3

VIRILON

  • Molecular FormulaC27H40O3
  • Average mass412.605 Da
  • Monoisotopic mass412.297760 Da
  • ChemSpider ID390140
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(17β)-3-Oxoandrost-4-en-17-yl 3-cyclopentylpropanoate [ACD/IUPAC Name]
(17β)-3-Oxoandrost-4-en-17-yl-3-cyclopentylpropanoat [German] [ACD/IUPAC Name]
(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl 3-cyclopentylpropanoate
(8R,9S,10R,13S,14S,17S)-10,13-Dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl-3-cyclopentylpropanoat
17b-(3-Cyclopentyl-1-oxopropoxy)androst-4-en-3-one
200-368-4 [EINECS]
3-Cyclopentylpropanoate de (17β)-3-oxoandrost-4-én-17-yle [French] [ACD/IUPAC Name]
3-cyclopentylpropanoate de (8R,9S,10R,13S,14S,17S)-10,13-diméthyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tétradécahydro-1H-cyclopenta[a]phénanthrén-17-yle
4-09-00-00048 [Beilstein]
58-20-8 [RN]
More...

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

BRN 3174363 [DBID]
C08156 [DBID]
D00957 [DBID]
NSC 9157 [DBID]
T0141_SIGMA [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 525.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 223.9±30.2 °C
Index of Refraction: 1.546
Molar Refractivity: 118.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.93
ACD/LogD (pH 5.5): 6.07
ACD/BCF (pH 5.5): 24161.61
ACD/KOC (pH 5.5): 47755.91
ACD/LogD (pH 7.4): 6.07
ACD/BCF (pH 7.4): 24161.61
ACD/KOC (pH 7.4): 47755.91
Polar Surface Area: 43 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 43.7±5.0 dyne/cm
Molar Volume: 373.8±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) =  7.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.02E-009  (Modified Grain method)
    MP  (exp database):  155 deg C
    Subcooled liquid VP: 1.28E-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):  0.002509
       log Kow used: 7.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0080313 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 :   5.54E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.303E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.04  (KowWin est)
  Log Kaw used:  -4.645  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3643
   Biowin2 (Non-Linear Model)     :   0.0647
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9808  (months      )
   Biowin4 (Primary Survey Model) :   3.1523  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4861
   Biowin6 (MITI Non-Linear Model):   0.1005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4760
 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):  1.71E-005 Pa (1.28E-007 mm Hg)
  Log Koa (Koawin est  ): 11.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.176 
       Octanol/air (Koa) model:  0.119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.864 
       Mackay model           :  0.934 
       Octanol/air (Koa) model:  0.905 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.3164 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.153 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.899 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.282E+005
      Log Koc:  5.723 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.951E-002  L/mol-sec
  Kb Half-Life at pH 8:     162.025  days   
  Kb Half-Life at pH 7:       4.436  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.762 (BCF = 5.776e+004)
       log Kow used: 7.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.54E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2149  hours   (89.53 days)
    Half-Life from Model Lake : 2.361E+004  hours   (983.8 days)

 Removal In Wastewater Treatment:
    Total removal:              93.86  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.08  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       0.0197          2.11         1000       
   Water     1.54            1.44e+003    1000       
   Soil      31.4            2.88e+003    1000       
   Sediment  67              1.3e+004     0          
     Persistence Time: 4.66e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form