ChemSpider 2D Image | etybenzatropine | C22H27NO

etybenzatropine

  • Molecular FormulaC22H27NO
  • Average mass321.456 Da
  • Monoisotopic mass321.209259 Da
  • ChemSpider ID16736129

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3-endo)-3-(Diphenylmethoxy)-8-ethyl-8-azabicyclo[3.2.1]octan [German] [ACD/IUPAC Name]
(3-endo)-3-(Diphenylmethoxy)-8-ethyl-8-azabicyclo[3.2.1]octane [ACD/IUPAC Name]
(3-endo)-3-(Diphénylméthoxy)-8-éthyl-8-azabicyclo[3.2.1]octane [French] [ACD/IUPAC Name]
3a-(Diphenylmethoxy)-8-ethyl-1aH,5aH-nortropane
524-83-4 [RN]
8-Azabicyclo(3.2.1)octane, 3-(diphenylmethoxy)-8-ethyl-, endo-
8-Azabicyclo[3.2.1]octane, 3-(diphenylmethoxy)-8-ethyl-, (3-endo) [ACD/Index Name]
ethybenztropine
Ethylbenzatropine
etibenzatropina [Spanish] [INN]
More...

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

1247 [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: 422.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.7±3.0 kJ/mol
Flash Point: 124.0±31.0 °C
Index of Refraction: 1.597
Molar Refractivity: 99.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 3.22
ACD/KOC (pH 5.5): 10.60
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 5.61
ACD/KOC (pH 7.4): 18.45
Polar Surface Area: 12 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 45.9±5.0 dyne/cm
Molar Volume: 291.0±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-007  (Modified Grain method)
    Subcooled liquid VP: 5.3E-006 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):  7.826
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8239 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.584E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -6.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.687
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2981
   Biowin2 (Non-Linear Model)     :   0.0263
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2693  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0960  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0891
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3962
 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):  0.000707 Pa (5.3E-006 mm Hg)
  Log Koa (Koawin est  ): 11.687
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00425 
       Octanol/air (Koa) model:  0.119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.133 
       Mackay model           :  0.254 
       Octanol/air (Koa) model:  0.905 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.4164 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.374 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.193 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.932E+005
      Log Koc:  5.286 

 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 = 2.976 (BCF = 946.9)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.546E+005  hours   (1.478E+004 days)
    Half-Life from Model Lake : 3.869E+006  hours   (1.612E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.0183          2.75         1000       
   Water     9.97            900          1000       
   Soil      76.3            1.8e+003     1000       
   Sediment  13.7            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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