ChemSpider 2D Image | (3beta,17beta)-17-[(6R)-2-Phenyl-5,6-dihydro-4H-1,3-oxazin-6-yl]androst-5-en-3-ol | C29H39NO2

(3β,17β)-17-[(6R)-2-Phenyl-5,6-dihydro-4H-1,3-oxazin-6-yl]androst-5-en-3-ol

  • Molecular FormulaC29H39NO2
  • Average mass433.625 Da
  • Monoisotopic mass433.298065 Da
  • ChemSpider ID10018775

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(3β,17β)-17-[(6R)-2-Phenyl-5,6-dihydro-4H-1,3-oxazin-6-yl]androst-5-en-3-ol [ACD/IUPAC Name]
(3β,17β)-17-[(6R)-2-Phenyl-5,6-dihydro-4H-1,3-oxazin-6-yl]androst-5-en-3-ol [German] [ACD/IUPAC Name]
(3β,17β)-17-[(6R)-2-Phényl-5,6-dihydro-4H-1,3-oxazin-6-yl]androst-5-én-3-ol [French] [ACD/IUPAC Name]
Androst-5-en-3-ol, 17-[(6R)-5,6-dihydro-2-phenyl-4H-1,3-oxazin-6-yl]-, (3β,17β)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 573.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.4±3.0 kJ/mol
Flash Point: 300.7±30.1 °C
Index of Refraction: 1.656
Molar Refractivity: 126.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.41
ACD/LogD (pH 5.5): 6.32
ACD/BCF (pH 5.5): 33334.31
ACD/KOC (pH 5.5): 51907.43
ACD/LogD (pH 7.4): 6.55
ACD/BCF (pH 7.4): 55437.36
ACD/KOC (pH 7.4): 86325.79
Polar Surface Area: 42 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 47.0±7.0 dyne/cm
Molar Volume: 345.4±7.0 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) =  7.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-013  (Modified Grain method)
    Subcooled liquid VP: 3.44E-011 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):  0.0004796
       log Kow used: 7.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027147 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.38E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.046E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.72  (KowWin est)
  Log Kaw used:  -7.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4601
   Biowin2 (Non-Linear Model)     :   0.0246
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9986  (months      )
   Biowin4 (Primary Survey Model) :   3.0496  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0385
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1547
 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):  4.59E-009 Pa (3.44E-011 mm Hg)
  Log Koa (Koawin est  ): 15.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  654 
       Octanol/air (Koa) model:  376 
   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 = 144.0080 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.891 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.188E+006
      Log Koc:  6.075 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.820 (BCF = 6601)
       log Kow used: 7.72 (estimated)

 Volatilization from Water:
    Henry LC:  8.38E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.455E+006  hours   (6.062E+004 days)
    Half-Life from Model Lake : 1.587E+007  hours   (6.613E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.0115          1.21         1000       
   Water     1.41            1.44e+003    1000       
   Soil      30.6            2.88e+003    1000       
   Sediment  68              1.3e+004     0          
     Persistence Time: 4.73e+003 hr

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