ChemSpider 2D Image | 4-Pentyl-1,2,3,4-tetrahydro-9H-cyclopenta[b]quinolin-9-imine | C17H22N2

4-Pentyl-1,2,3,4-tetrahydro-9H-cyclopenta[b]quinolin-9-imine

  • Molecular FormulaC17H22N2
  • Average mass254.370 Da
  • Monoisotopic mass254.178299 Da
  • ChemSpider ID21260262

More details:

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

4-Pentyl-1,2,3,4-tetrahydro-9H-cyclopenta[b]chinolin-9-imin [German] [ACD/IUPAC Name]
4-Pentyl-1,2,3,4-tétrahydro-9H-cyclopenta[b]quinoléin-9-imine [French] [ACD/IUPAC Name]
4-Pentyl-1,2,3,4-tetrahydro-9H-cyclopenta[b]quinolin-9-imine [ACD/IUPAC Name]
9H-Cyclopenta[b]quinolin-9-imine, 1,2,3,4-tetrahydro-4-pentyl- [ACD/Index Name]
481687-01-8 [RN]
4-Pentyl-1,2,3,4-tetrahydro-cyclopenta[b]quinolin-9-ylideneamine
4-pentyl-2,3-dihydro-1H-cyclopenta[b]quinolin-9-imine
AC1LTNSK
AGN-PC-0K6SMS
AKOS005376981
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_009306 [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: 388.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.7±3.0 kJ/mol
    Flash Point: 188.5±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: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.98
    ACD/LogD (pH 5.5): 3.27
    ACD/BCF (pH 5.5): 59.69
    ACD/KOC (pH 5.5): 175.57
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 60.81
    ACD/KOC (pH 7.4): 178.84
    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) =  6.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-006  (Modified Grain method)
    Subcooled liquid VP: 3.35E-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):  0.03286
       log Kow used: 6.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023107 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.292E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7349
   Biowin2 (Non-Linear Model)     :   0.7756
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9354  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7498  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2455
   Biowin6 (MITI Non-Linear Model):   0.1312
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1990
 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):  0.00447 Pa (3.35E-005 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000672 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0237 
       Mackay model           :  0.051 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 193.3559 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.664 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0373 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.603E+004
      Log Koc:  4.557 

 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 = 4.559 (BCF = 3.624e+004)
       log Kow used: 6.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-005 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      42.37  hours   (1.766 days)
    Half-Life from Model Lake :        596  hours   (24.83 days)

 Removal In Wastewater Treatment:
    Total removal:              93.75  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.97  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       0.0537          1.33         1000       
   Water     4.42            360          1000       
   Soil      29.6            720          1000       
   Sediment  65.9            3.24e+003    0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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