ChemSpider 2D Image | (2S,4aR,4bS,7S,8S,8aR)-8-(Cyanomethyl)-4a,7-dimethyl-7-(5-methyl-1,3,4-oxadiazol-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9-dodecahydro-2-phenanthrenyl acetate | C23H31N3O3

(2S,4aR,4bS,7S,8S,8aR)-8-(Cyanomethyl)-4a,7-dimethyl-7-(5-methyl-1,3,4-oxadiazol-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9-dodecahydro-2-phenanthrenyl acetate

  • Molecular FormulaC23H31N3O3
  • Average mass397.510 Da
  • Monoisotopic mass397.236542 Da
  • ChemSpider ID343912
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(2S,4aR,4bS,7S,8S,8aR)-8-(Cyanmethyl)-4a,7-dimethyl-7-(5-methyl-1,3,4-oxadiazol-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9-dodecahydro-2-phenanthrenyl-acetat [German] [ACD/IUPAC Name]
(2S,4aR,4bS,7S,8S,8aR)-8-(Cyanomethyl)-4a,7-dimethyl-7-(5-methyl-1,3,4-oxadiazol-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9-dodecahydro-2-phenanthrenyl acetate [ACD/IUPAC Name]
1-Phenanthreneacetonitrile, 7-(acetyloxy)-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-2,4b-dimethyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)-, (1S,2S,4aS,4bR,7S,10aR)- [ACD/Index Name]
Acétate de (2S,4aR,4bS,7S,8S,8aR)-8-(cyanométhyl)-4a,7-diméthyl-7-(5-méthyl-1,3,4-oxadiazol-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9-dodécahydro-2-phénanthrényle [French] [ACD/IUPAC Name]
3β-Acetoxy-13α-(5'-methyl-1',3',4'-oxadiazol-2'-yl)-13, 16-seco-17-nor-5-androstene-16-nitrile
3β-Acetoxy-13α-(5'-methyl-1',3',4'-oxadiazol-2'-yl)-13,16-seco-17-nor-5-androstene-16-nitrile

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

NCI60_029491 [DBID]
NSC682444 [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: 547.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.7±3.0 kJ/mol
Flash Point: 285.2±32.9 °C
Index of Refraction: 1.550
Molar Refractivity: 107.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 760.48
ACD/KOC (pH 5.5): 4016.84
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 760.48
ACD/KOC (pH 7.4): 4016.84
Polar Surface Area: 89 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 51.8±5.0 dyne/cm
Molar Volume: 337.1±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-010  (Modified Grain method)
    Subcooled liquid VP: 1.59E-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):  0.5793
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58267 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.282E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -8.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7263
   Biowin2 (Non-Linear Model)     :   0.9615
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8794  (months      )
   Biowin4 (Primary Survey Model) :   3.0626  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3466
   Biowin6 (MITI Non-Linear Model):   0.0230
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8808
 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):  2.12E-006 Pa (1.59E-008 mm Hg)
  Log Koa (Koawin est  ): 13.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42 
       Octanol/air (Koa) model:  2.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.8492 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.148 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): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.943E+004
      Log Koc:  4.951 

 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 = 2.432 (BCF = 270.3)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.096E+007  hours   (1.707E+006 days)
    Half-Life from Model Lake : 4.468E+008  hours   (1.862E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       0.00826         1.42         1000       
   Water     9.42            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  3.35            1.3e+004     0          
     Persistence Time: 2.54e+003 hr




                    

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