ChemSpider 2D Image | N-(2-Ethylphenyl)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-amine | C20H20N2

N-(2-Ethylphenyl)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-amine

  • Molecular FormulaC20H20N2
  • Average mass288.386 Da
  • Monoisotopic mass288.162659 Da
  • ChemSpider ID1024898

More details:

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

1H-Cyclopenta[b]quinolin-9-amine, N-(2-ethylphenyl)-2,3-dihydro- [ACD/Index Name]
N-(2-Ethylphenyl)-2,3-dihydro-1H-cyclopenta[b]chinolin-9-amin [German] [ACD/IUPAC Name]
N-(2-Éthylphényl)-2,3-dihydro-1H-cyclopenta[b]quinoléin-9-amine [French] [ACD/IUPAC Name]
N-(2-Ethylphenyl)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-amine [ACD/IUPAC Name]
439127-83-0 [RN]
AC1LOAOU
AGN-PC-0K25AU
AKOS001813696
LTBKVMKFTFLKPO-UHFFFAOYSA-N
MolPort-002-569-839
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/14385034 [DBID]
EU-0005135 [DBID]
ZINC00991588 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 418.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.3±3.0 kJ/mol
    Flash Point: 207.1±28.7 °C
    Index of Refraction: 1.688
    Molar Refractivity: 93.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.93
    ACD/LogD (pH 5.5): 3.86
    ACD/BCF (pH 5.5): 196.78
    ACD/KOC (pH 5.5): 504.42
    ACD/LogD (pH 7.4): 5.31
    ACD/BCF (pH 7.4): 5645.46
    ACD/KOC (pH 7.4): 14471.54
    Polar Surface Area: 25 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 244.7±3.0 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) =  5.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-008  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  0.1183
       log Kow used: 5.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.038 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.200E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.95  (KowWin est)
  Log Kaw used:  -8.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5405
   Biowin2 (Non-Linear Model)     :   0.2206
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2024  (months      )
   Biowin4 (Primary Survey Model) :   3.1177  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3847
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7701
 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):  0.000183 Pa (1.37E-006 mm Hg)
  Log Koa (Koawin est  ): 14.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0164 
       Octanol/air (Koa) model:  38.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.372 
       Mackay model           :  0.568 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 382.0262 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.159 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.47 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.2E+005
      Log Koc:  5.623 

 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 = 3.884 (BCF = 7647)
       log Kow used: 5.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.102E+006  hours   (2.959E+005 days)
    Half-Life from Model Lake : 7.748E+007  hours   (3.228E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.93  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.16  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       0.000613        0.672        1000       
   Water     2.57            1.44e+003    1000       
   Soil      50.2            2.88e+003    1000       
   Sediment  47.2            1.3e+004     0          
     Persistence Time: 5e+003 hr

    Click to predict properties on the Chemicalize site


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