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Search term: MF = 'C_{30}H_{44}N_{2}O_{3}'
ChemSpider 2D Image | N-(4-Methoxyphenyl)-2-methyl-N-[(4aR,4bS,6aS,7S,9aS,9bR,11aR)-1,4a,6a-trimethyl-2-oxohexadecahydro-1H-indeno[5,4-f]quinolin-7-yl]propanamide | C30H44N2O3

N-(4-Methoxyphenyl)-2-methyl-N-[(4aR,4bS,6aS,7S,9aS,9bR,11aR)-1,4a,6a-trimethyl-2-oxohexadecahydro-1H-indeno[5,4-f]quinolin-7-yl]propanamide

  • Molecular FormulaC30H44N2O3
  • Average mass480.682 Da
  • Monoisotopic mass480.335205 Da
  • ChemSpider ID8565870

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

N-(4-Methoxyphenyl)-2-methyl-N-[(4aR,4bS,6aS,7S,9aS,9bR,11aR)-1,4a,6a-trimethyl-2-oxohexadecahydro-1H-indeno[5,4-f]chinolin-7-yl]propanamid [German] [ACD/IUPAC Name]
N-(4-Méthoxyphényl)-2-méthyl-N-[(4aR,4bS,6aS,7S,9aS,9bR,11aR)-1,4a,6a-triméthyl-2-oxohexadécahydro-1H-indéno[5,4-f]quinoléin-7-yl]propanamide [French] [ACD/IUPAC Name]
N-(4-Methoxyphenyl)-2-methyl-N-[(4aR,4bS,6aS,7S,9aS,9bR,11aR)-1,4a,6a-trimethyl-2-oxohexadecahydro-1H-indeno[5,4-f]quinolin-7-yl]propanamide [ACD/IUPAC Name]
Propanamide, N-[(4aR,4bS,6aS,7S,9aS,9bR,11aR)-hexadecahydro-1,4a,6a-trimethyl-2-oxo-1H-indeno[5,4-f]quinolin-7-yl]-N-(4-methoxyphenyl)-2-methyl- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 615.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.3±3.0 kJ/mol
Flash Point: 326.0±31.5 °C
Index of Refraction: 1.555
Molar Refractivity: 140.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 4.86
ACD/BCF (pH 5.5): 2882.05
ACD/KOC (pH 5.5): 10424.23
ACD/LogD (pH 7.4): 4.86
ACD/BCF (pH 7.4): 2882.17
ACD/KOC (pH 7.4): 10424.68
Polar Surface Area: 50 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 436.2±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.82E-013  (Modified Grain method)
    Subcooled liquid VP: 1.5E-010 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):  0.06554
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.65165 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.652E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -8.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7030
   Biowin2 (Non-Linear Model)     :   0.5908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5461  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3353  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0705
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5780
 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):  2E-008 Pa (1.5E-010 mm Hg)
  Log Koa (Koawin est  ): 13.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  150 
       Octanol/air (Koa) model:  11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.5554 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.769 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.207E+005
      Log Koc:  5.344 

 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 = 3.053 (BCF = 1129)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.17E+007  hours   (1.321E+006 days)
    Half-Life from Model Lake : 3.458E+008  hours   (1.441E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       0.0234          3.54         1000       
   Water     4.45            4.32e+003    1000       
   Soil      79.4            8.64e+003    1000       
   Sediment  16.1            3.89e+004    0          
     Persistence Time: 5.9e+003 hr

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