ChemSpider 2D Image | [(1S,2S,4aS,4bR,10aR)-2,4b-Dimethyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1-phenanthrenyl]acetonitrile | C21H27N3O2

[(1S,2S,4aS,4bR,10aR)-2,4b-Dimethyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1-phenanthrenyl]acetonitrile

  • Molecular FormulaC21H27N3O2
  • Average mass353.458 Da
  • Monoisotopic mass353.210327 Da
  • ChemSpider ID343914

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

[(1S,2S,4aS,4bR,10aR)-2,4b-Dimethyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1-phenanthrenyl]acetonitril [German] [ACD/IUPAC Name]
[(1S,2S,4aS,4bR,10aR)-2,4b-Dimethyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1-phenanthrenyl]acetonitrile [ACD/IUPAC Name]
[(1S,2S,4aS,4bR,10aR)-2,4b-Diméthyl-2-(5-méthyl-1,3,4-oxadiazol-2-yl)-7-oxo-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodécahydro-1-phénanthrényl]acétonitrile [French] [ACD/IUPAC Name]
1-Phenanthreneacetonitrile, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-2,4b-dimethyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-, (1S,2S,4aS,4bR,10aR)- [ACD/Index Name]
13α-(5'-methyl-1',3',4'-oxadiazol-2'-yl)-13, 16-seco-17-nor-5-androsten-3-one-16-nitrile
13α-(5'-methyl-1',3',4'-oxadiazol-2'-yl)-13,16-seco-17-nor-5-androsten-3-one-16-nitrile

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

NCI60_029493 [DBID]
NSC682446 [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: 552.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 287.9±32.9 °C
Index of Refraction: 1.560
Molar Refractivity: 96.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 103.70
ACD/KOC (pH 5.5): 964.97
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 103.70
ACD/KOC (pH 7.4): 964.97
Polar Surface Area: 80 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 53.4±5.0 dyne/cm
Molar Volume: 298.2±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):  496.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.66E-010  (Modified Grain method)
    Subcooled liquid VP: 3.44E-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):  12.06
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2555 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.411E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -10.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5799
   Biowin2 (Non-Linear Model)     :   0.3343
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8141  (months      )
   Biowin4 (Primary Survey Model) :   2.8749  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2388
   Biowin6 (MITI Non-Linear Model):   0.0184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4044
 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):  4.59E-006 Pa (3.44E-008 mm Hg)
  Log Koa (Koawin est  ): 12.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.654 
       Octanol/air (Koa) model:  1.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.2012 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.268 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): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.869E+004
      Log Koc:  4.272 

 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 = 1.486 (BCF = 30.63)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.511E+008  hours   (1.88E+007 days)
    Half-Life from Model Lake : 4.921E+009  hours   (2.051E+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       0.000467        2.3          1000       
   Water     11.6            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  0.202           1.3e+004     0          
     Persistence Time: 2.59e+003 hr

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