ChemSpider 2D Image | Testosterone hexahydrobenzylcarbonate | C27H40O4

Testosterone hexahydrobenzylcarbonate

  • Molecular FormulaC27H40O4
  • Average mass428.604 Da
  • Monoisotopic mass428.292664 Da
  • ChemSpider ID92426

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(17β)-17-(((Cyclohexylmethoxy)carbonyl)oxy)androst-4-en-3-one
220-274-7 [EINECS]
2697-92-9 [RN]
Androst-4-en-3-one, 17-[[(cyclohexylmethoxy)carbonyl]oxy]-, (17β)-
Carbonate de cyclohexylméthyle et de (17β)-3-oxoandrost-4-én-17-yle [French] [ACD/IUPAC Name]
Carbonic acid, cyclohexylmethyl (17β)-3-oxoandrost-4-en-17-yl ester [ACD/Index Name]
Cyclohexylmethyl (17β)-3-oxoandrost-4-en-17-yl carbonate [ACD/IUPAC Name]
Cyclohexylmethyl-(17β)-3-oxoandrost-4-en-17-ylcarbonat [German] [ACD/IUPAC Name]
Lontanyl [Trade name]
testosterone cyclohexylmethylcarbonate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 566.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 241.4±30.2 °C
Index of Refraction: 1.545
Molar Refractivity: 120.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.93
ACD/LogD (pH 5.5): 5.89
ACD/BCF (pH 5.5): 17781.58
ACD/KOC (pH 5.5): 38345.63
ACD/LogD (pH 7.4): 5.89
ACD/BCF (pH 7.4): 17781.58
ACD/KOC (pH 7.4): 38345.63
Polar Surface Area: 53 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 44.6±5.0 dyne/cm
Molar Volume: 379.8±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) =  6.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.92E-010  (Modified Grain method)
    Subcooled liquid VP: 3.57E-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):  0.002623
       log Kow used: 6.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0083126 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 :   1.96E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.273E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.90  (KowWin est)
  Log Kaw used:  -4.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.996
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1825
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8053  (months      )
   Biowin4 (Primary Survey Model) :   2.9002  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0651
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7939
 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):  4.76E-006 Pa (3.57E-008 mm Hg)
  Log Koa (Koawin est  ): 10.996
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.63 
       Octanol/air (Koa) model:  0.0243 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.661 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.1328 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.105 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): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.252E+006
      Log Koc:  6.098 

 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 = 4.610 (BCF = 4.072e+004)
       log Kow used: 6.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      620.5  hours   (25.86 days)
    Half-Life from Model Lake :       6943  hours   (289.3 days)

 Removal In Wastewater Treatment:
    Total removal:              93.80  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.02  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       0.0189          2.03         1000       
   Water     1.6             1.44e+003    1000       
   Soil      31.9            2.88e+003    1000       
   Sediment  66.4            1.3e+004     0          
     Persistence Time: 4.63e+003 hr

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