ChemSpider 2D Image | 3beta-(Acetyloxy)-16alpha-isothiocyanatopregn-5-en-20-one | C24H33NO3S

3β-(Acetyloxy)-16α-isothiocyanatopregn-5-en-20-one

  • Molecular FormulaC24H33NO3S
  • Average mass415.589 Da
  • Monoisotopic mass415.218109 Da
  • ChemSpider ID167843
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(3β,16α)-16-Isothiocyanato-20-oxopregn-5-en-3-yl acetate [ACD/IUPAC Name]
(3β,16α)-16-Isothiocyanato-20-oxopregn-5-en-3-yl-acetat [German] [ACD/IUPAC Name]
3β-(Acetyloxy)-16α-isothiocyanatopregn-5-en-20-one
Acétate de (3β,16α)-16-isothiocyanato-20-oxoprégn-5-én-3-yle [French] [ACD/IUPAC Name]
Pregn-5-en-20-one, 3-(acetyloxy)-16-isothiocyanato-, (3β,16α)- [ACD/Index Name]
16-Isothiocyanopregnenolone 3-acetate
16α-Isothiocyanopregnenolone-3-acetate
6084-04-4 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 529.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.5±3.0 kJ/mol
Flash Point: 274.0±30.1 °C
Index of Refraction: 1.634
Molar Refractivity: 116.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.46
ACD/LogD (pH 5.5): 5.61
ACD/BCF (pH 5.5): 10719.88
ACD/KOC (pH 5.5): 26693.11
ACD/LogD (pH 7.4): 5.61
ACD/BCF (pH 7.4): 10719.88
ACD/KOC (pH 7.4): 26693.11
Polar Surface Area: 88 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 44.0±7.0 dyne/cm
Molar Volume: 326.4±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) =  5.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-009  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  0.07459
       log Kow used: 5.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.60542 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.364E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.29  (KowWin est)
  Log Kaw used:  -5.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3628
   Biowin2 (Non-Linear Model)     :   0.0622
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9742  (months      )
   Biowin4 (Primary Survey Model) :   3.1480  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2930
   Biowin6 (MITI Non-Linear Model):   0.0120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0476
 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):  1.75E-005 Pa (1.31E-007 mm Hg)
  Log Koa (Koawin est  ): 11.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.172 
       Octanol/air (Koa) model:  0.0366 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.861 
       Mackay model           :  0.932 
       Octanol/air (Koa) model:  0.745 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.8243 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.089 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): 0.897 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.788E+004
      Log Koc:  4.252 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.372 (BCF = 2356)
       log Kow used: 5.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.73E+004  hours   (1554 days)
    Half-Life from Model Lake : 4.071E+005  hours   (1.696E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              84.99  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.26  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       0.023           1.37         1000       
   Water     6.71            1.44e+003    1000       
   Soil      55.4            2.88e+003    1000       
   Sediment  37.9            1.3e+004     0          
     Persistence Time: 2.64e+003 hr




                    

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