ChemSpider 2D Image | (17beta)-3-Oxoandrost-4-en-17-yl carbamate | C20H29NO3

(17β)-3-Oxoandrost-4-en-17-yl carbamate

  • Molecular FormulaC20H29NO3
  • Average mass331.449 Da
  • Monoisotopic mass331.214752 Da
  • ChemSpider ID148321

  • 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 carbamate [ACD/IUPAC Name]
(17β)-3-Oxoandrost-4-en-17-ylcarbamat [German] [ACD/IUPAC Name]
34385-95-0 [RN]
Androst-4-en-3-one, 17-[(aminocarbonyl)oxy]-, (17β)-
Androst-4-en-3-one, 17-[(aminocarbonyl)oxy]-, (17β)- [ACD/Index Name]
Carbamate de (17β)-3-oxoandrost-4-én-17-yle [French] [ACD/IUPAC Name]
17 SS-AMINOCARBONYLOXY-4-ANDROSTEN-3-ONE
17β-Aminocarbonyloxy-4-androsten-3-one
ACOAO
Androst-4-en-3-one, 17-((aminocarbonyl)oxy)-, (17β)-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 503.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 198.3±26.4 °C
Index of Refraction: 1.563
Molar Refractivity: 91.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 170.41
ACD/KOC (pH 5.5): 1376.94
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 170.41
ACD/KOC (pH 7.4): 1376.94
Polar Surface Area: 69 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 47.7±5.0 dyne/cm
Molar Volume: 282.4±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.4E-008  (Modified Grain method)
    Subcooled liquid VP: 2.88E-006 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):  10.17
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.08 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 :   5.18E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.602E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -8.674  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3083
   Biowin2 (Non-Linear Model)     :   0.0101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9733  (months      )
   Biowin4 (Primary Survey Model) :   3.2341  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1501
   Biowin6 (MITI Non-Linear Model):   0.0279
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2592
 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):  0.000384 Pa (2.88E-006 mm Hg)
  Log Koa (Koawin est  ): 12.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00781 
       Octanol/air (Koa) model:  0.284 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.22 
       Mackay model           :  0.385 
       Octanol/air (Koa) model:  0.958 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.3303 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.143 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): 0.302 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.41E+004
      Log Koc:  4.382 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.602E-005  L/mol-sec
  Kb Half-Life at pH 8:     332.653  years  
  Kb Half-Life at pH 7:    3326.534  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.911 (BCF = 81.53)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  5.18E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.058E+007  hours   (8.574E+005 days)
    Half-Life from Model Lake : 2.245E+008  hours   (9.354E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.000342        2.09         1000       
   Water     9.45            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.616           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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