ChemSpider 2D Image | ezlopitant | C31H38N2O

ezlopitant

  • Molecular FormulaC31H38N2O
  • Average mass454.646 Da
  • Monoisotopic mass454.298401 Da
  • ChemSpider ID164166
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2S,3S)-2-(Diphenylmethyl)-N-(5-isopropyl-2-methoxybenzyl)chinuclidin-3-amin [German] [ACD/IUPAC Name]
(2S,3S)-2-(Diphenylmethyl)-N-(5-isopropyl-2-methoxybenzyl)quinuclidin-3-amine [ACD/IUPAC Name]
(2S,3S)-2-(Diphénylméthyl)-N-(5-isopropyl-2-méthoxybenzyl)quinuclidin-3-amine [French] [ACD/IUPAC Name]
(2S,3S)-2-(diphenylmethyl)-N-[2-methoxy-5-(propan-2-yl)benzyl]-1-azabicyclo[2.2.2]octan-3-amine
147116-64-1 [RN]
1-Azabicyclo[2.2.2]octan-3-amine, 2-(diphenylmethyl)-N-[[2-methoxy-5-(1-methylethyl)phenyl]methyl]-, (2S,3S)- [ACD/Index Name]
3L098A8MPY
7898
ezlopitant [INN] [USAN]
ezlopitant [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CJ 11974 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 570.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.5±3.0 kJ/mol
Flash Point: 298.7±30.1 °C
Index of Refraction: 1.615
Molar Refractivity: 141.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.41
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 21.25
ACD/KOC (pH 5.5): 31.38
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 169.09
ACD/KOC (pH 7.4): 249.67
Polar Surface Area: 25 Å2
Polarizability: 56.1±0.5 10-24cm3
Surface Tension: 49.4±5.0 dyne/cm
Molar Volume: 405.3±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) =  7.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-011  (Modified Grain method)
    Subcooled liquid VP: 2.38E-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):  0.01191
       log Kow used: 7.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0047003 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.082E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.11  (KowWin est)
  Log Kaw used:  -10.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9771
   Biowin2 (Non-Linear Model)     :   0.9198
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8003  (months      )
   Biowin4 (Primary Survey Model) :   2.8969  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3477
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4582
 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):  3.17E-007 Pa (2.38E-009 mm Hg)
  Log Koa (Koawin est  ): 17.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45 
       Octanol/air (Koa) model:  1.93E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.3510 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.635E+008
      Log Koc:  8.213 

 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 = 4.653 (BCF = 4.496e+004)
       log Kow used: 7.11 (estimated)

 Volatilization from Water:
    Henry LC:  4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.121E+009  hours   (1.3E+008 days)
    Half-Life from Model Lake : 3.405E+010  hours   (1.419E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.89  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  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       0.000488        1.24         1000       
   Water     1.27            1.44e+003    1000       
   Soil      42.4            2.88e+003    1000       
   Sediment  56.4            1.3e+004     0          
     Persistence Time: 6.06e+003 hr




                    

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