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ChemSpider 2D Image | 5-Chloro-2,2-dimethyl-N-(8-methyl-8-azabicyclo[3.2.1]oct-3-yl)-2,3-dihydro-1-benzofuran-7-carboxamide | C19H25ClN2O2

5-Chloro-2,2-dimethyl-N-(8-methyl-8-azabicyclo[3.2.1]oct-3-yl)-2,3-dihydro-1-benzofuran-7-carboxamide

  • Molecular FormulaC19H25ClN2O2
  • Average mass348.867 Da
  • Monoisotopic mass348.160461 Da
  • ChemSpider ID54761

More details:

Date of deprecation: 14:24, May 30, 2017
Reason for deprecation: Deprecate record: 3 indefined stereocentres

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

5-Chlor-2,2-dimethyl-N-(8-methyl-8-azabicyclo[3.2.1]oct-3-yl)-2,3-dihydro-1-benzofuran-7-carboxamid [German] [ACD/IUPAC Name]
5-Chloro-2,2-dimethyl-N-(8-methyl-8-azabicyclo[3.2.1]oct-3-yl)-2,3-dihydro-1-benzofuran-7-carboxamide [ACD/IUPAC Name]
5-Chloro-2,2-diméthyl-N-(8-méthyl-8-azabicyclo[3.2.1]oct-3-yl)-2,3-dihydro-1-benzofurane-7-carboxamide [French] [ACD/IUPAC Name]
7-Benzofurancarboxamide, 5-chloro-2,3-dihydro-2,2-dimethyl-N-(8-methyl-8-azabicyclo[3.2.1]oct-3-yl)- [ACD/Index Name]
5-Chloro-2,2-dimethyl-2,3-dihydro-benzofuran-7-carboxylic acid (8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl)-amide
5-Chloro-2,3-dihydro-2,2-dimethyl-N-1αH,5αH-tropan-3α-yl-7-benzofurancarboxamide
LY277359
LY-277359
Zatosetronum

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

Density: 1.3±0.1 g/cm3
Boiling Point: 435.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 216.9±28.7 °C
Index of Refraction: 1.604
Molar Refractivity: 95.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.07
ACD/LogD (pH 7.4): 0.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.89
Polar Surface Area: 42 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 51.6±5.0 dyne/cm
Molar Volume: 276.0±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-009  (Modified Grain method)
    Subcooled liquid VP: 2.15E-007 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):  6.705
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.477 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.17E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.348E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -11.675  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3514
   Biowin2 (Non-Linear Model)     :   0.0483
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6401  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0187  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1357
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2764
 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):  2.87E-005 Pa (2.15E-007 mm Hg)
  Log Koa (Koawin est  ): 15.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.105 
       Octanol/air (Koa) model:  343 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.791 
       Mackay model           :  0.893 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.4159 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.904 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.842 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.665E+004
      Log Koc:  4.221 

 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 = 1.975 (BCF = 94.32)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  5.17E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.118E+010  hours   (8.826E+008 days)
    Half-Life from Model Lake : 2.311E+011  hours   (9.629E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       5.96e-007       3.81         1000       
   Water     4.88            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.488           3.89e+004    0          
     Persistence Time: 7.53e+003 hr

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