ChemSpider 2D Image | (3beta,7beta,17beta)-7-(4-Methoxyphenyl)androst-5-ene-3,17-diyl diacetate | C30H40O5

(3β,7β,17β)-7-(4-Methoxyphenyl)androst-5-ene-3,17-diyl diacetate

  • Molecular FormulaC30H40O5
  • Average mass480.636 Da
  • Monoisotopic mass480.287567 Da
  • ChemSpider ID2340692

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3β,7β,17β)-7-(4-Methoxyphenyl)androst-5-en-3,17-diyl-diacetat [German] [ACD/IUPAC Name]
(3β,7β,17β)-7-(4-Methoxyphenyl)androst-5-ene-3,17-diyl diacetate [ACD/IUPAC Name]
Androst-5-ene-3,17-diol, 7-(4-methoxyphenyl)-, diacetate, (3β,7β,17β)- [ACD/Index Name]
Diacétate de (3β,7β,17β)-7-(4-méthoxyphényl)androst-5-ène-3,17-diyle [French] [ACD/IUPAC Name]
(3??,7??,17??)-7-(4-methoxyphenyl)-Androst-5-ene-3,17-diol-3,17-diacetate
168412-87-1 [RN]
3,17-Dampa
3,17-dihydroxy-7-(4-methoxyphenyl)-androst-5-ene 3,17-diacetate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 561.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.5±3.0 kJ/mol
Flash Point: 236.3±30.2 °C
Index of Refraction: 1.563
Molar Refractivity: 134.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.05
ACD/LogD (pH 5.5): 6.52
ACD/BCF (pH 5.5): 53412.57
ACD/KOC (pH 5.5): 84261.49
ACD/LogD (pH 7.4): 6.52
ACD/BCF (pH 7.4): 53412.57
ACD/KOC (pH 7.4): 84261.49
Polar Surface Area: 62 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 46.1±5.0 dyne/cm
Molar Volume: 414.9±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) =  7.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.12E-010  (Modified Grain method)
    Subcooled liquid VP: 2.64E-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):  0.0006524
       log Kow used: 7.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0027987 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.994E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.22  (KowWin est)
  Log Kaw used:  -6.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.501
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6858
   Biowin2 (Non-Linear Model)     :   0.9764
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8602  (months      )
   Biowin4 (Primary Survey Model) :   3.3139  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5318
   Biowin6 (MITI Non-Linear Model):   0.0787
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8880
 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):  3.52E-006 Pa (2.64E-008 mm Hg)
  Log Koa (Koawin est  ): 13.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.852 
       Octanol/air (Koa) model:  7.78 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.2539 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.902 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): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.646E+006
      Log Koc:  6.216 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.581E-001  L/mol-sec
  Kb Half-Life at pH 8:      50.728  days   
  Kb Half-Life at pH 7:       1.389  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.511 (BCF = 3.246e+004)
       log Kow used: 7.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.003E+005  hours   (4178 days)
    Half-Life from Model Lake : 1.094E+006  hours   (4.559E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.0116          1.22         1000       
   Water     1.49            1.44e+003    1000       
   Soil      31              2.88e+003    1000       
   Sediment  67.5            1.3e+004     0          
     Persistence Time: 4.68e+003 hr

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