ChemSpider 2D Image | (3aS,4R,9bR)-4-(4-Chlorophenyl)-8-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline | C20H20ClNO

(3aS,4R,9bR)-4-(4-Chlorophenyl)-8-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

  • Molecular FormulaC20H20ClNO
  • Average mass325.832 Da
  • Monoisotopic mass325.123352 Da
  • ChemSpider ID5676494

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3aS,4R,9bR)-4-(4-Chlorophényl)-8-éthoxy-3a,4,5,9b-tétrahydro-3H-cyclopenta[c]quinoléine [French] [ACD/IUPAC Name]
(3aS,4R,9bR)-4-(4-Chlorophenyl)-8-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline [ACD/IUPAC Name]
(3aS,4R,9bR)-4-(4-Chlorphenyl)-8-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]chinolin [German] [ACD/IUPAC Name]
3H-Cyclopenta[c]quinoline, 4-(4-chlorophenyl)-8-ethoxy-3a,4,5,9b-tetrahydro-, (3aS,4R,9bR)- [ACD/Index Name]
4-(4-Chloro-phenyl)-8-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

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

ZINC04758427 [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: 462.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.4±3.0 kJ/mol
Flash Point: 233.7±28.7 °C
Index of Refraction: 1.595
Molar Refractivity: 93.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1799.15
ACD/KOC (pH 5.5): 6636.95
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2672.45
ACD/KOC (pH 7.4): 9858.47
Polar Surface Area: 21 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 276.5±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) =  5.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.19E-008  (Modified Grain method)
    Subcooled liquid VP: 1.75E-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):  0.1048
       log Kow used: 5.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01558 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.123E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.76  (KowWin est)
  Log Kaw used:  -6.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3628
   Biowin2 (Non-Linear Model)     :   0.0621
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0046  (months      )
   Biowin4 (Primary Survey Model) :   3.1125  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0811
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6635
 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):  0.000233 Pa (1.75E-006 mm Hg)
  Log Koa (Koawin est  ): 12.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0129 
       Octanol/air (Koa) model:  0.301 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.317 
       Mackay model           :  0.507 
       Octanol/air (Koa) model:  0.96 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.5719 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.735 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): 0.412 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.162E+005
      Log Koc:  5.065 

 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 = 3.733 (BCF = 5405)
       log Kow used: 5.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.19E+004  hours   (3829 days)
    Half-Life from Model Lake : 1.003E+006  hours   (4.178E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              90.80  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.04  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       0.00832         0.711        1000       
   Water     3.84            1.44e+003    1000       
   Soil      43.7            2.88e+003    1000       
   Sediment  52.5            1.3e+004     0          
     Persistence Time: 3.54e+003 hr

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