ChemSpider 2D Image | Pregnenolone 16alpha-carbonitrile | C22H31NO2

Pregnenolone 16α-carbonitrile

  • Molecular FormulaC22H31NO2
  • Average mass341.487 Da
  • Monoisotopic mass341.235474 Da
  • ChemSpider ID14308

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3β,16α)-3-Hydroxy-20-oxopregn-5-en-16-carbonitril [German] [ACD/IUPAC Name]
(3β,16α)-3-Hydroxy-20-oxopregn-5-ene-16-carbonitrile [ACD/IUPAC Name]
(3β,16α)-3-Hydroxy-20-oxoprégn-5-ène-16-carbonitrile [French] [ACD/IUPAC Name]
1434-54-4 [RN]
16 α-Carbonitrile, Pregnenolone
MFCD00272045
Pregn-5-ene-16-carbonitrile, 3-hydroxy-20-oxo-, (3β,16α)- [ACD/Index Name]
Pregnenolone 16α-carbonitrile [Wiki]
pregnenolone carbonitrile
pregnenolone-16α-carbonitrile
More...

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

C15637 [DBID]
CHEBI:35591 [DBID]
MLS000069563 [DBID]
P0543_SIGMA [DBID]
SMR000058819 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 508.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 89.7±6.0 kJ/mol
Flash Point: 261.3±30.1 °C
Index of Refraction: 1.558
Molar Refractivity: 96.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 324.52
ACD/KOC (pH 5.5): 2183.48
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 324.52
ACD/KOC (pH 7.4): 2183.48
Polar Surface Area: 61 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 47.6±5.0 dyne/cm
Molar Volume: 300.4±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.46E-011  (Modified Grain method)
    Subcooled liquid VP: 4.43E-009 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):  14.28
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  301.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.84E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.662E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -9.704  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6897
   Biowin2 (Non-Linear Model)     :   0.5055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0754  (months      )
   Biowin4 (Primary Survey Model) :   3.0902  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4021
   Biowin6 (MITI Non-Linear Model):   0.0294
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0071
 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):  5.91E-007 Pa (4.43E-009 mm Hg)
  Log Koa (Koawin est  ): 12.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.08 
       Octanol/air (Koa) model:  0.859 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.6744 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.082 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): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2588
      Log Koc:  3.413 

 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 = 1.485 (BCF = 30.56)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  4.84E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.235E+008  hours   (9.314E+006 days)
    Half-Life from Model Lake : 2.439E+009  hours   (1.016E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       0.00555         1.37         1000       
   Water     12.3            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  0.213           1.3e+004     0          
     Persistence Time: 2.37e+003 hr

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