ChemSpider 2D Image | 7-Chloro-4-(4-isopropylphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline | C22H24ClN

7-Chloro-4-(4-isopropylphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

  • Molecular FormulaC22H24ClN
  • Average mass337.886 Da
  • Monoisotopic mass337.159729 Da
  • ChemSpider ID20725158

More details:

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

3H-Cyclopenta[c]quinoline, 7-chloro-3a,4,5,9b-tetrahydro-6-methyl-4-[4-(1-methylethyl)phenyl]- [ACD/Index Name]
7-Chlor-4-(4-isopropylphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]chinolin [German] [ACD/IUPAC Name]
7-Chloro-4-(4-isopropylphényl)-6-méthyl-3a,4,5,9b-tétrahydro-3H-cyclopenta[c]quinoléine [French] [ACD/IUPAC Name]
7-Chloro-4-(4-isopropylphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 450.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 226.5±28.7 °C
Index of Refraction: 1.587
Molar Refractivity: 101.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.65
ACD/LogD (pH 5.5): 6.35
ACD/BCF (pH 5.5): 39424.75
ACD/KOC (pH 5.5): 67538.84
ACD/LogD (pH 7.4): 6.36
ACD/BCF (pH 7.4): 39958.46
ACD/KOC (pH 7.4): 68453.15
Polar Surface Area: 12 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 302.3±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) =  7.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-008  (Modified Grain method)
    Subcooled liquid VP: 1.38E-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):  0.005323
       log Kow used: 7.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0014868 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.291E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.19  (KowWin est)
  Log Kaw used:  -4.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.080
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3345
   Biowin2 (Non-Linear Model)     :   0.0183
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8864  (months      )
   Biowin4 (Primary Survey Model) :   2.8809  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3377
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3048
 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):  0.000184 Pa (1.38E-006 mm Hg)
  Log Koa (Koawin est  ): 12.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0163 
       Octanol/air (Koa) model:  0.295 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.371 
       Mackay model           :  0.566 
       Octanol/air (Koa) model:  0.959 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.4088 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.948 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.468 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.38E+005
      Log Koc:  5.868 

 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 = 4.552 (BCF = 3.566e+004)
       log Kow used: 7.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3419  hours   (142.4 days)
    Half-Life from Model Lake : 3.745E+004  hours   (1560 days)

 Removal In Wastewater Treatment:
    Total removal:              93.91  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  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       0.00803         0.797        1000       
   Water     1.51            1.44e+003    1000       
   Soil      30.5            2.88e+003    1000       
   Sediment  68              1.3e+004     0          
     Persistence Time: 4.62e+003 hr

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