ChemSpider 2D Image | maropitant | C32H40N2O

maropitant

  • Molecular FormulaC32H40N2O
  • Average mass468.673 Da
  • Monoisotopic mass468.314056 Da
  • ChemSpider ID11416617

More details:

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

(2-benzhydryl-1-aza-bicyclo(2.2.2)oct-3-yl)-(5-tert-butyl-2-methoxybenzyl)amine
1-Azabicyclo[2.2.2]octan-3-amine, N-[[5-(1,1-dimethylethyl)-2-methoxyphenyl]methyl]-2-(diphenylmethyl)- [ACD/Index Name]
2-(Diphenylmethyl)-N-[2-methoxy-5-(2-methyl-2-propanyl)benzyl]chinuclidin-3-amin [German] [ACD/IUPAC Name]
2-(Diphenylmethyl)-N-[2-methoxy-5-(2-methyl-2-propanyl)benzyl]quinuclidin-3-amine [ACD/IUPAC Name]
2-(Diphénylméthyl)-N-[2-méthoxy-5-(2-méthyl-2-propanyl)benzyl]quinuclidin-3-amine [French] [ACD/IUPAC Name]
maropitant [INN] [Wiki]
(2S,3S)-2-benzhydryl-N-[(5-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
147116-67-4 [RN]
249296-46-6 [RN]
4XE2T9H4DH
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 572.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.8±3.0 kJ/mol
    Flash Point: 300.1±30.1 °C
    Index of Refraction: 1.610
    Molar Refractivity: 146.1±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 7.76
    ACD/LogD (pH 5.5): 3.55
    ACD/BCF (pH 5.5): 42.42
    ACD/KOC (pH 5.5): 51.28
    ACD/LogD (pH 7.4): 4.45
    ACD/BCF (pH 7.4): 339.05
    ACD/KOC (pH 7.4): 409.81
    Polar Surface Area: 25 Å2
    Polarizability: 57.9±0.5 10-24cm3
    Surface Tension: 48.7±5.0 dyne/cm
    Molar Volume: 421.2±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) =  7.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.5E-012  (Modified Grain method)
    Subcooled liquid VP: 1.57E-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):  0.003977
       log Kow used: 7.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0020664 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.31E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.318E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.57  (KowWin est)
  Log Kaw used:  -10.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.233
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7318
   Biowin2 (Non-Linear Model)     :   0.4852
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6320  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7917  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3116
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7906
 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):  2.09E-007 Pa (1.57E-009 mm Hg)
  Log Koa (Koawin est  ): 18.233
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.3 
       Octanol/air (Koa) model:  4.2E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.4811 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.362E+008
      Log Koc:  8.373 

 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 = 4.032 (BCF = 1.075e+004)
       log Kow used: 7.57 (estimated)

 Volatilization from Water:
    Henry LC:  5.31E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.387E+009  hours   (9.946E+007 days)
    Half-Life from Model Lake : 2.604E+010  hours   (1.085E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.000396        1.26         1000       
   Water     0.618           4.32e+003    1000       
   Soil      51.9            8.64e+003    1000       
   Sediment  47.5            3.89e+004    0          
     Persistence Time: 1.45e+004 hr

    Click to predict properties on the Chemicalize site


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