ChemSpider 2D Image | (1R,9S)-3-(1-Azabicyclo[2.2.2]oct-3-yl)-4-chloro-8-oxatricyclo[7.3.1.0~2,7~]trideca-2,4,6-triene-6-carboxamide | C20H25ClN2O2

(1R,9S)-3-(1-Azabicyclo[2.2.2]oct-3-yl)-4-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene-6-carboxamide

  • Molecular FormulaC20H25ClN2O2
  • Average mass360.878 Da
  • Monoisotopic mass360.160461 Da
  • ChemSpider ID2300188

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(1R,9S)-3-(1-Azabicyclo[2.2.2]oct-3-yl)-4-chlor-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-6-carboxamid [German] [ACD/IUPAC Name]
(1R,9S)-3-(1-Azabicyclo[2.2.2]oct-3-yl)-4-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-triene-6-carboxamide [ACD/IUPAC Name]
(1R,9S)-3-(1-Azabicyclo[2.2.2]oct-3-yl)-4-chloro-8-oxatricyclo[7.3.1.02,7]tridéca-2,4,6-triène-6-carboxamide [French] [ACD/IUPAC Name]
2,6-Methano-2H-1-benzoxocin-10-carboxamide, 7-(1-azabicyclo[2.2.2]oct-3-yl)-8-chloro-3,4,5,6-tetrahydro-, (2S,6R)- [ACD/Index Name]
141979-80-8 [RN]
1-Aombc
2,6-Methano-2H-1-benzoxocin-10-carboxamide, N-1-azabicyclo(2.2.2)oct-3-yl-8-chloro-3,4,5,6-tetrahydro-, (2S-(2α,6α,10(R*)))-
N-(1-Azabicyclo(2.2.2)octan-3-yl)-8-chloro-2,6-methano-3,4,5,6-tetrahydro-2H-1-benzoxocin-10-carboxamide
N-(1-AZABICYCLO[2.2.2]OCTAN-3-YL)-8-CHLORO-2,6-METHANO-3,4,5,6-TETRAHYDRO-2H-1-BENZOXOCIN-10-CARBOXAMIDE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 424.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 210.7±28.7 °C
Index of Refraction: 1.644
Molar Refractivity: 97.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.21
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 2.03
ACD/KOC (pH 7.4): 12.71
Polar Surface Area: 56 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 60.9±5.0 dyne/cm
Molar Volume: 269.2±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-010  (Modified Grain method)
    Subcooled liquid VP: 2.88E-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):  20.19
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  799.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.938E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -11.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1219
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9108  (months      )
   Biowin4 (Primary Survey Model) :   3.1341  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0836
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0744
 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):  3.84E-006 Pa (2.88E-008 mm Hg)
  Log Koa (Koawin est  ): 14.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.781 
       Octanol/air (Koa) model:  29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 194.3662 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.660 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.440395 E-17 cm3/molecule-sec
      Half-Life =     0.178 Days (at 7E11 mol/cm3)
      Half-Life =      4.271 Hrs
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.75E+004
      Log Koc:  4.439 

 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 = 1.483 (BCF = 30.39)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.945E+009  hours   (3.31E+008 days)
    Half-Life from Model Lake : 8.667E+010  hours   (3.611E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       3.23e-005       1.01         1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.198           1.3e+004     0          
     Persistence Time: 2.6e+003 hr

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