ChemSpider 2D Image | zanapezil | C25H32N2O

zanapezil

  • Molecular FormulaC25H32N2O
  • Average mass376.534 Da
  • Monoisotopic mass376.251465 Da
  • ChemSpider ID172025

More details:

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

142852-50-4 [RN]
1-Propanone, 3-(1-(phenylmethyl)-4-piperidinyl)-1-(2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl)-
1-Propanone, 3-[1-(phenylmethyl)-4-piperidinyl]-1-(2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl)- [ACD/Index Name]
3-(1-Benzyl-4-piperidinyl)-1-(2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl)-1-propanon [German] [ACD/IUPAC Name]
3-(1-Benzyl-4-piperidinyl)-1-(2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl)-1-propanone [ACD/IUPAC Name]
3-(1-Benzyl-4-pipéridinyl)-1-(2,3,4,5-tétrahydro-1H-1-benzazépin-8-yl)-1-propanone [French] [ACD/IUPAC Name]
3-(1-benzylpiperidin-4-yl)-1-(2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl)propan-1-one
zanapezil [INN] [JAN]
zanapézil [French] [INN]
zanapezilo [Spanish] [INN]
More...

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

0A0800O89N [DBID]
8102 [DBID]
TAK-147 [DBID]
UNII:0A0800O89N [DBID]
UNII-0A0800O89N [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 547.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 284.6±28.7 °C
Index of Refraction: 1.570
Molar Refractivity: 114.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 4.49
ACD/KOC (pH 5.5): 14.93
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 140.35
ACD/KOC (pH 7.4): 467.25
Polar Surface Area: 32 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 349.9±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-010  (Modified Grain method)
    Subcooled liquid VP: 3.41E-008 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):  1.854
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9544 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.72E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.674E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -10.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6518
   Biowin2 (Non-Linear Model)     :   0.1086
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1362  (months      )
   Biowin4 (Primary Survey Model) :   3.0424  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0688
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8089
 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):  4.55E-006 Pa (3.41E-008 mm Hg)
  Log Koa (Koawin est  ): 15.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.66 
       Octanol/air (Koa) model:  908 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 361.5689 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.299 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.947500 E-17 cm3/molecule-sec
      Half-Life =     0.588 Days (at 7E11 mol/cm3)
      Half-Life =     14.123 Hrs
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.287E+005
      Log Koc:  5.863 

 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 = 3.240 (BCF = 1740)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  8.72E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.303E+009  hours   (5.429E+007 days)
    Half-Life from Model Lake : 1.421E+010  hours   (5.922E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       0.00012         0.676        1000       
   Water     5.69            1.44e+003    1000       
   Soil      71.8            2.88e+003    1000       
   Sediment  22.5            1.3e+004     0          
     Persistence Time: 3.64e+003 hr

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