ChemSpider 2D Image | 4-Hexyl-2,3,4,5,6,7-hexahydrodicyclopenta[b,e]pyridin-8(1H)-imine | C17H26N2

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

  • Molecular FormulaC17H26N2
  • Average mass258.402 Da
  • Monoisotopic mass258.209595 Da
  • ChemSpider ID573222

More details:

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

4-Hexyl-2,3,4,5,6,7-hexahydrodicyclopenta[b,e]pyridin-8(1H)-imin [German] [ACD/IUPAC Name]
4-Hexyl-2,3,4,5,6,7-hexahydrodicyclopenta[b,e]pyridin-8(1H)-imine [ACD/IUPAC Name]
4-Hexyl-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-hexyl-2,3,4,5,6,7-hexahydro- [ACD/Index Name]
487014-02-8 [RN]
4-hexyl-1,2,3,5,6,7-hexahydrodicyclopenta[1,2-c:1',2'-g]pyridin-8-imine
AC1LD0GV
AGN-PC-0JUIFT
AKOS005384805
CHEMBL528708
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11142292 [DBID]
ZINC02056015 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 393.3±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.3±3.0 kJ/mol
    Flash Point: 191.7±27.9 °C
    Index of Refraction: 1.611
    Molar Refractivity: 78.9±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.95
    ACD/LogD (pH 5.5): 1.64
    ACD/BCF (pH 5.5): 3.45
    ACD/KOC (pH 5.5): 22.84
    ACD/LogD (pH 7.4): 1.65
    ACD/BCF (pH 7.4): 3.50
    ACD/KOC (pH 7.4): 23.15
    Polar Surface Area: 27 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 42.3±7.0 dyne/cm
    Molar Volume: 227.4±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) =  6.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.69E-006  (Modified Grain method)
    Subcooled liquid VP: 5.07E-005 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):  87.64
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3318 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 :   2.34E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.432E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.09  (KowWin est)
  Log Kaw used:  -3.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.109
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5277
   Biowin2 (Non-Linear Model)     :   0.2612
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6717  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4560  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2244
   Biowin6 (MITI Non-Linear Model):   0.1008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2262
 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):  0.00676 Pa (5.07E-005 mm Hg)
  Log Koa (Koawin est  ): 9.109
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000444 
       Octanol/air (Koa) model:  0.000316 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0158 
       Mackay model           :  0.0343 
       Octanol/air (Koa) model:  0.0246 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.9890 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.586 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): 0.025 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.62E+005
      Log Koc:  5.209 

 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 = 1.450 (BCF = 28.17)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      41.86  hours   (1.744 days)
    Half-Life from Model Lake :      591.5  hours   (24.64 days)

 Removal In Wastewater Treatment:
    Total removal:              92.51  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.71  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0143          0.719        1000       
   Water     3.7             900          1000       
   Soil      35              1.8e+003     1000       
   Sediment  61.3            8.1e+003     0          
     Persistence Time: 2.48e+003 hr

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