ChemSpider 2D Image | Lapisteride | C29H40N2O3

Lapisteride

  • Molecular FormulaC29H40N2O3
  • Average mass464.639 Da
  • Monoisotopic mass464.303894 Da
  • ChemSpider ID8023009
  • 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)-N-[2-(4-Methoxyphenyl)-2-propanyl]-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]chinolin-7-carboxamid [German] [ACD/IUPAC Name]
(4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-[2-(4-Méthoxyphényl)-2-propanyl]-4a,6a-diméthyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tétradécahydro-1H-indéno[5,4-f]quinoléine-7-carboxamide [French] [ACD/IUPAC Name]
(4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-[2-(4-Methoxyphenyl)-2-propanyl]-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxamide [ACD/IUPAC Name]
1H-Indeno[5,4-f]quinoline-7-carboxamide, 2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-N-[1-(4-methoxyphenyl)-1-methylethyl]-4a,6a-dimethyl-2-oxo-, (4aR,4bS,6aS,7S,9aS,9bS,11aR)- [ACD/Index Name]
Lapisteride [Wiki]
142139-60-4 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 680.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.8±3.0 kJ/mol
Flash Point: 365.2±31.5 °C
Index of Refraction: 1.548
Molar Refractivity: 133.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 607.77
ACD/KOC (pH 5.5): 3421.38
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 607.77
ACD/KOC (pH 7.4): 3421.38
Polar Surface Area: 67 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 418.6±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.46E-015  (Modified Grain method)
    Subcooled liquid VP: 4.38E-012 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):  0.1746
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2332 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.262E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -11.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5268
   Biowin2 (Non-Linear Model)     :   0.2445
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3694  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2050  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2090
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5738
 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):  5.84E-010 Pa (4.38E-012 mm Hg)
  Log Koa (Koawin est  ): 15.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.14E+003 
       Octanol/air (Koa) model:  1.36E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.9734 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.566 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.169E+005
      Log Koc:  5.962 

 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 = 2.761 (BCF = 576.5)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.28E+009  hours   (3.867E+008 days)
    Half-Life from Model Lake : 1.012E+011  hours   (4.218E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       0.0189          3.07         1000       
   Water     4.99            4.32e+003    1000       
   Soil      87.6            8.64e+003    1000       
   Sediment  7.41            3.89e+004    0          
     Persistence Time: 5.7e+003 hr




                    

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