ChemSpider 2D Image | 9-Chloro-6-methyl-4-(5-methyl-2-thienyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline | C18H18ClNS

9-Chloro-6-methyl-4-(5-methyl-2-thienyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

  • Molecular FormulaC18H18ClNS
  • Average mass315.860 Da
  • Monoisotopic mass315.084839 Da
  • ChemSpider ID20723705

More details:

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

3H-Cyclopenta[c]quinoline, 9-chloro-3a,4,5,9b-tetrahydro-6-methyl-4-(5-methyl-2-thienyl)- [ACD/Index Name]
9-Chlor-6-methyl-4-(5-methyl-2-thienyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]chinolin [German] [ACD/IUPAC Name]
9-Chloro-6-méthyl-4-(5-méthyl-2-thiényl)-3a,4,5,9b-tétrahydro-3H-cyclopenta[c]quinoléine [French] [ACD/IUPAC Name]
9-Chloro-6-methyl-4-(5-methyl-2-thienyl)-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: 1.2±0.1 g/cm3
Boiling Point: 425.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 211.2±28.7 °C
Index of Refraction: 1.620
Molar Refractivity: 90.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.45
ACD/LogD (pH 5.5): 5.27
ACD/BCF (pH 5.5): 5968.70
ACD/KOC (pH 5.5): 17535.05
ACD/LogD (pH 7.4): 5.27
ACD/BCF (pH 7.4): 5990.67
ACD/KOC (pH 7.4): 17599.61
Polar Surface Area: 40 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 258.0±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) =  6.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.8E-008  (Modified Grain method)
    Subcooled liquid VP: 2.5E-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):  0.06122
       log Kow used: 6.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024558 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.70E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.616E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.10  (KowWin est)
  Log Kaw used:  -5.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3450
   Biowin2 (Non-Linear Model)     :   0.0249
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9351  (months      )
   Biowin4 (Primary Survey Model) :   2.9127  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2382
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2452
 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):  0.000333 Pa (2.5E-006 mm Hg)
  Log Koa (Koawin est  ): 11.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.009 
       Octanol/air (Koa) model:  0.078 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.245 
       Mackay model           :  0.419 
       Octanol/air (Koa) model:  0.862 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.6422 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.814 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): 0.332 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.312E+005
      Log Koc:  5.118 

 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 = 3.997 (BCF = 9926)
       log Kow used: 6.10 (estimated)

 Volatilization from Water:
    Henry LC:  9.7E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.073E+004  hours   (447 days)
    Half-Life from Model Lake : 1.172E+005  hours   (4883 days)

 Removal In Wastewater Treatment:
    Total removal:              92.54  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.77  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       0.00877         0.746        1000       
   Water     2.71            1.44e+003    1000       
   Soil      36.1            2.88e+003    1000       
   Sediment  61.1            1.3e+004     0          
     Persistence Time: 3.93e+003 hr

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