ChemSpider 2D Image | (17alpha)-17-Hydroxy-3-methoxy-19-norpregna-1,3,5(10)-triene-21-nitrile | C21H27NO2

(17α)-17-Hydroxy-3-methoxy-19-norpregna-1,3,5(10)-triene-21-nitrile

  • Molecular FormulaC21H27NO2
  • Average mass325.445 Da
  • Monoisotopic mass325.204193 Da
  • ChemSpider ID61843

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(17α)-17-Hydroxy-3-methoxy-19-norpregna-1,3,5(10)-trien-21-nitril [German] [ACD/IUPAC Name]
(17α)-17-Hydroxy-3-methoxy-19-norpregna-1,3,5(10)-triene-21-nitrile [ACD/IUPAC Name]
(17α)-17-Hydroxy-3-méthoxy-19-norprégna-1,3,5(10)-triène-21-nitrile [French] [ACD/IUPAC Name]
19-Norpregna-1,3,5(10)-triene-21-nitrile, 17-hydroxy-3-methoxy-, (17α)-
24284-84-2 [RN]
Acetonitrile, 2-[(17β)-17-hydroxy-3-methoxyestra-1,3,5(10)-trien-17-yl]- [ACD/Index Name]
17α-Cyanomethylestra-1,3,5(10)-triene-3,17-diol 3-methyl ether
17α-Cyanomethylestradiol 3-methyl ether
17α-Cyanomethyl-estradiol-3-methyl ether
2-[(8R,9S,13S,14S,17R)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Sts 64 [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: 508.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 261.5±30.1 °C
Index of Refraction: 1.563
Molar Refractivity: 93.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 393.59
ACD/KOC (pH 5.5): 2506.88
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 393.59
ACD/KOC (pH 7.4): 2506.88
Polar Surface Area: 53 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 287.6±3.0 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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-010  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  1.887
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6456 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-011  atm-m3/mole
   Group Method:   7.56E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.129E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -9.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7730
   Biowin2 (Non-Linear Model)     :   0.9520
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7655  (months      )
   Biowin4 (Primary Survey Model) :   2.9462  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2790
   Biowin6 (MITI Non-Linear Model):   0.0676
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7981
 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):  1.36E-006 Pa (1.02E-008 mm Hg)
  Log Koa (Koawin est  ): 13.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21 
       Octanol/air (Koa) model:  5.04 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.0544 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.527 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7323
      Log Koc:  3.865 

 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 = 2.364 (BCF = 231.3)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.397E+009  hours   (5.821E+007 days)
    Half-Life from Model Lake : 1.524E+010  hours   (6.351E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       0.000381        3.06         1000       
   Water     8.54            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.44            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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