ChemSpider 2D Image | J5DR1P0IKK | C25H31NO2

J5DR1P0IKK

  • Molecular FormulaC25H31NO2
  • Average mass377.519 Da
  • Monoisotopic mass377.235474 Da
  • ChemSpider ID116366
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(4aR,4bS,6aS,7S,9aS,9bS,11aR)-7-Benzoyl-4a,6a-dimethyl-1,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-2H-indeno[5,4-f]chinolin-2-on [German] [ACD/IUPAC Name]
(4aR,4bS,6aS,7S,9aS,9bS,11aR)-7-Benzoyl-4a,6a-diméthyl-1,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tétradécahydro-2H-indéno[5,4-f]quinoléin-2-one [French] [ACD/IUPAC Name]
(4aR,4bS,6aS,7S,9aS,9bS,11aR)-7-Benzoyl-4a,6a-dimethyl-1,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-2H-indeno[5,4-f]quinolin-2-one [ACD/IUPAC Name]
134067-56-4 [RN]
2H-Indeno[5,4-f]quinolin-2-one, 7-benzoyl-1,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-4a,6a-dimethyl-, (4aR,4bS,6aS,7S,9aS,9bS,11aR)- [ACD/Index Name]
J5DR1P0IKK
(5α,17β)-17-Benzoyl-4-azaandrost-1-en-3-one
17β-Benzoyl-4-aza-5α-androst-1-ene-3-one
4-Azaandrost-1-en-3-one, 17-benzoyl-, (5α,17β)-
MK-434

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

MK 0434 [DBID]
MK 434 [DBID]
MK-0434 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 557.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.9±3.0 kJ/mol
Flash Point: 171.2±30.3 °C
Index of Refraction: 1.566
Molar Refractivity: 109.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 582.53
ACD/KOC (pH 5.5): 3319.06
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 582.53
ACD/KOC (pH 7.4): 3319.06
Polar Surface Area: 46 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 337.0±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.27E-011  (Modified Grain method)
    Subcooled liquid VP: 5.92E-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):  1.081
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1909 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.06E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.962E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -9.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.980
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5450
   Biowin2 (Non-Linear Model)     :   0.1466
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8860  (months      )
   Biowin4 (Primary Survey Model) :   3.1843  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2035
   Biowin6 (MITI Non-Linear Model):   0.0123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8801
 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):  7.89E-007 Pa (5.92E-009 mm Hg)
  Log Koa (Koawin est  ): 13.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.8 
       Octanol/air (Koa) model:  23.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.2891 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.503 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.668E+004
      Log Koc:  4.885 

 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 = 1.697 (BCF = 49.83)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.802E+008  hours   (1.167E+007 days)
    Half-Life from Model Lake : 3.057E+009  hours   (1.274E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       0.00398         4.85         1000       
   Water     8.36            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  4.07            1.3e+004     0          
     Persistence Time: 2.91e+003 hr




                    

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