ChemSpider 2D Image | 4-Amino-N-(1-azabicyclo[3.3.1]non-4-yl)-3-chloro-2-methoxybenzamide | C16H22ClN3O2

4-Amino-N-(1-azabicyclo[3.3.1]non-4-yl)-3-chloro-2-methoxybenzamide

  • Molecular FormulaC16H22ClN3O2
  • Average mass323.818 Da
  • Monoisotopic mass323.140045 Da
  • ChemSpider ID2314555

More details:






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

4-Amino-N-(1-azabicyclo[3.3.1]non-4-yl)-3-chlor-2-methoxybenzamid [German] [ACD/IUPAC Name]
4-Amino-N-(1-azabicyclo[3.3.1]non-4-yl)-3-chloro-2-methoxybenzamide [ACD/IUPAC Name]
4-Amino-N-(1-azabicyclo[3.3.1]non-4-yl)-3-chloro-2-méthoxybenzamide [French] [ACD/IUPAC Name]
Benzamide, 4-amino-N-1-azabicyclo[3.3.1]non-4-yl-3-chloro-2-methoxy- [ACD/Index Name]
112727-80-7 [RN]
4-AMINO-N-(1-AZABICYCLO[3.3.1]NON-6-YL)-3-CHLORO-2-METHOXY-BENZAMIDE
4-Amino-N-(1-azabicyclo[3.3.1]nonan-4-yl)-3-chloro-2-methoxybenzamide
4-amino-N-{1-azabicyclo[3.3.1]nonan-4-yl}-3-chloro-2-methoxybenzamide
Benzamide, 4-amino-N-1-azabicyclo(3.3.1)non-4-yl-5-chloro-2-methoxy-

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

9073C0W4E9 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 467.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 236.4±28.7 °C
Index of Refraction: 1.615
Molar Refractivity: 86.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): -0.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.66
Polar Surface Area: 68 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 57.4±5.0 dyne/cm
Molar Volume: 248.7±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-010  (Modified Grain method)
    Subcooled liquid VP: 4.18E-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):  96.11
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7163.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.053E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -14.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.213
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3140
   Biowin2 (Non-Linear Model)     :   0.0576
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7749  (months      )
   Biowin4 (Primary Survey Model) :   3.1014  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0056
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2203
 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):  5.57E-006 Pa (4.18E-008 mm Hg)
  Log Koa (Koawin est  ): 17.213
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.538 
       Octanol/air (Koa) model:  4.01E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.951 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 264.2645 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.142 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1383
      Log Koc:  3.141 

 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 = 1.073 (BCF = 11.82)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.524E+013  hours   (1.468E+012 days)
    Half-Life from Model Lake : 3.844E+014  hours   (1.602E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       5.65e-009       0.971        1000       
   Water     17.5            1.44e+003    1000       
   Soil      82.4            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 2.19e+003 hr




                    

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