ChemSpider 2D Image | (3beta,8alpha,9beta,13alpha,14beta,20Z)-20-(Acetoxyimino)pregna-5,16-dien-3-yl acetate | C25H35NO4

(3β,8α,9β,13α,14β,20Z)-20-(Acetoxyimino)pregna-5,16-dien-3-yl acetate

  • Molecular FormulaC25H35NO4
  • Average mass413.550 Da
  • Monoisotopic mass413.256622 Da
  • ChemSpider ID10072795

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3β,8α,9β,13α,14β,20Z)-20-(Acetoxyimino)pregna-5,16-dien-3-yl acetate [ACD/IUPAC Name]
(3β,8α,9β,13α,14β,20Z)-20-(Acetoxyimino)pregna-5,16-dien-3-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (3β,8α,9β,13α,14β,20Z)-20-(acétoxyimino)prégna-5,16-dién-3-yle [French] [ACD/IUPAC Name]
Pregna-5,16-dien-20-one, 3-(acetyloxy)-, O-acetyloxime, (3β,8α,9β,13α,14β,20Z)- [ACD/Index Name]

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

ZINC04731252 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 503.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 164.4±27.3 °C
Index of Refraction: 1.595
Molar Refractivity: 115.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.80
ACD/LogD (pH 5.5): 5.49
ACD/BCF (pH 5.5): 8749.50
ACD/KOC (pH 5.5): 23081.38
ACD/LogD (pH 7.4): 5.49
ACD/BCF (pH 7.4): 8749.50
ACD/KOC (pH 7.4): 23081.38
Polar Surface Area: 65 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 41.6±7.0 dyne/cm
Molar Volume: 339.4±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) =  6.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.68E-008  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  0.01354
       log Kow used: 6.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.057536 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.08E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.283E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.17  (KowWin est)
  Log Kaw used:  -3.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3570
   Biowin2 (Non-Linear Model)     :   0.0970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0012  (months      )
   Biowin4 (Primary Survey Model) :   3.1731  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1631
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8877
 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):  0.000137 Pa (1.03E-006 mm Hg)
  Log Koa (Koawin est  ): 9.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0218 
       Octanol/air (Koa) model:  0.0011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.441 
       Mackay model           :  0.636 
       Octanol/air (Koa) model:  0.0808 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 197.2979 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.651 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.531250 E-17 cm3/molecule-sec
      Half-Life =     0.134 Days (at 7E11 mol/cm3)
      Half-Life =      3.224 Hrs
   Fraction sorbed to airborne particulates (phi): 0.539 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.335E+005
      Log Koc:  5.637 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.206E-001  L/mol-sec
  Kb Half-Life at pH 8:      11.132  days   
  Kb Half-Life at pH 7:     111.320  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.052 (BCF = 1.127e+004)
       log Kow used: 6.17 (estimated)

 Volatilization from Water:
    Henry LC:  8.08E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      149.4  hours   (6.226 days)
    Half-Life from Model Lake :       1801  hours   (75.03 days)

 Removal In Wastewater Treatment:
    Total removal:              92.76  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.98  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.011           0.927        1000       
   Water     2.53            1.44e+003    1000       
   Soil      35.4            2.88e+003    1000       
   Sediment  62              1.3e+004     0          
     Persistence Time: 3.98e+003 hr

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