ChemSpider 2D Image | 4-(4-Chlorobenzyl)-2,3,4,5,6,7-hexahydrodicyclopenta[b,e]pyridin-8(1H)-imine | C18H19ClN2

4-(4-Chlorobenzyl)-2,3,4,5,6,7-hexahydrodicyclopenta[b,e]pyridin-8(1H)-imine

  • Molecular FormulaC18H19ClN2
  • Average mass298.810 Da
  • Monoisotopic mass298.123688 Da
  • ChemSpider ID578569

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

4-(4-Chlorbenzyl)-2,3,4,5,6,7-hexahydrodicyclopenta[b,e]pyridin-8(1H)-imin [German] [ACD/IUPAC Name]
4-(4-Chlorobenzyl)-2,3,4,5,6,7-hexahydrodicyclopenta[b,e]pyridin-8(1H)-imine [ACD/IUPAC Name]
4-(4-Chlorobenzyl)-2,3,4,5,6,7-hexahydrodicyclopenta[b,e]pyridin-8(1H)-imine [French] [ACD/IUPAC Name]
Dicyclopenta[b,e]pyridin-8(1H)-imine, 4-[(4-chlorophenyl)methyl]-2,3,4,5,6,7-hexahydro- [ACD/Index Name]
[4-(4-chlorobenzyl)-1,2,3,5,6,7-hexahydrodicyclopenta[1,2-c:1',2'-g]pyridin-8-ylidene]amine;hydrochloride
4-[(4-chlorophenyl)methyl]-1,2,3,5,6,7-hexahydrodicyclopenta[1,2-c:1',2'-g]pyridin-8-imine
400753-50-6 [RN]
AC1LDCVR
AGN-PC-0JUM61
CHEMBL601971
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-262/31836009 [DBID]
ZINC00478453 [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: 465.3±45.0 °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: 235.2±28.7 °C
    Index of Refraction: 1.687
    Molar Refractivity: 85.8±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.77
    ACD/LogD (pH 5.5): 1.33
    ACD/BCF (pH 5.5): 1.99
    ACD/KOC (pH 5.5): 15.40
    ACD/LogD (pH 7.4): 1.33
    ACD/BCF (pH 7.4): 2.02
    ACD/KOC (pH 7.4): 15.58
    Polar Surface Area: 27 Å2
    Polarizability: 34.0±0.5 10-24cm3
    Surface Tension: 50.5±7.0 dyne/cm
    Molar Volume: 225.2±7.0 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) =  5.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-007  (Modified Grain method)
    Subcooled liquid VP: 4.18E-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):  63.06
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.5568 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.919E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.99  (KowWin est)
  Log Kaw used:  -4.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.848
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2176
   Biowin2 (Non-Linear Model)     :   0.0042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0774  (months      )
   Biowin4 (Primary Survey Model) :   2.9633  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1600
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7502
 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):  0.000557 Pa (4.18E-006 mm Hg)
  Log Koa (Koawin est  ): 10.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00538 
       Octanol/air (Koa) model:  0.0173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.163 
       Mackay model           :  0.301 
       Octanol/air (Koa) model:  0.581 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.1070 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.602 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   Fraction sorbed to airborne particulates (phi): 0.232 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.944E+005
      Log Koc:  5.694 

 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 = 1.370 (BCF = 23.46)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2987  hours   (124.5 days)
    Half-Life from Model Lake : 3.273E+004  hours   (1364 days)

 Removal In Wastewater Treatment:
    Total removal:              92.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.34  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       0.00917         0.731        1000       
   Water     3.06            1.44e+003    1000       
   Soil      37.4            2.88e+003    1000       
   Sediment  59.6            1.3e+004     0          
     Persistence Time: 3.75e+003 hr

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