ChemSpider 2D Image | 2,4-Dichloro-N-(octahydro-2H-quinolizin-1-ylmethyl)benzamide | C17H22Cl2N2O

2,4-Dichloro-N-(octahydro-2H-quinolizin-1-ylmethyl)benzamide

  • Molecular FormulaC17H22Cl2N2O
  • Average mass341.275 Da
  • Monoisotopic mass340.110931 Da
  • ChemSpider ID3732461

More details:

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

2,4-Dichlor-N-(octahydro-2H-chinolizin-1-ylmethyl)benzamid [German] [ACD/IUPAC Name]
2,4-Dichloro-N-(octahydro-2H-quinolizin-1-ylmethyl)benzamide [ACD/IUPAC Name]
2,4-Dichloro-N-(octahydro-2H-quinolizin-1-ylméthyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 2,4-dichloro-N-[(octahydro-2H-quinolizin-1-yl)methyl]- [ACD/Index Name]
N-(2,3,4,6,7,8,9,9A-OCTAHYDRO-1H-QUINOLIZIN-1-YLMETHYL)-2,4-DICHLOROBENZAMIDE
N-[(6-azabicyclo[4.4.0]dec-2-yl)methyl](2,4-dichlorophenyl)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: 465.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 235.1±25.9 °C
Index of Refraction: 1.596
Molar Refractivity: 90.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 0.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.12
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 1.78
ACD/KOC (pH 7.4): 9.59
Polar Surface Area: 32 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 267.1±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) =  4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-009  (Modified Grain method)
    Subcooled liquid VP: 1.6E-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):  0.596
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.563 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.801E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (KowWin est)
  Log Kaw used:  -10.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.877
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2251
   Biowin2 (Non-Linear Model)     :   0.0045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7228  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9421  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0120
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6327
 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):  2.13E-005 Pa (1.6E-007 mm Hg)
  Log Koa (Koawin est  ): 14.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.141 
       Octanol/air (Koa) model:  185 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.836 
       Mackay model           :  0.918 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.4289 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.679 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.877 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.875E+004
      Log Koc:  4.588 

 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 = 2.969 (BCF = 931.2)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.784E+008  hours   (2.41E+007 days)
    Half-Life from Model Lake :  6.31E+009  hours   (2.629E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              68.67  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.06  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       2.35e-005       3.36         1000       
   Water     3.27            4.32e+003    1000       
   Soil      87.5            8.64e+003    1000       
   Sediment  9.21            3.89e+004    0          
     Persistence Time: 8.96e+003 hr

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