ChemSpider 2D Image | 4-(4-Chlorophenyl)-N,N-diethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide | C23H25ClN2O

4-(4-Chlorophenyl)-N,N-diethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide

  • Molecular FormulaC23H25ClN2O
  • Average mass380.910 Da
  • Monoisotopic mass380.165527 Da
  • ChemSpider ID2202802

More details:

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

3H-Cyclopenta[c]quinoline-8-carboxamide, 4-(4-chlorophenyl)-N,N-diethyl-3a,4,5,9b-tetrahydro- [ACD/Index Name]
4-(4-Chlorophényl)-N,N-diéthyl-3a,4,5,9b-tétrahydro-3H-cyclopenta[c]quinoléine-8-carboxamide [French] [ACD/IUPAC Name]
4-(4-Chlorophenyl)-N,N-diethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide [ACD/IUPAC Name]
4-(4-Chlorphenyl)-N,N-diethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]chinolin-8-carboxamid [German] [ACD/IUPAC Name]
(3aR,4R,9bS)-4-(4-Chlorophenyl)-N,N-diethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide [ACD/IUPAC Name]
[4-(4-chlorophenyl)(3,4,5,3a,9b-pentahydrocyclopenta[1,2-c]quinolin-8-yl)]-N,N-diethylcarboxamide
745787-20-6 [RN]
AC1MG2EK
AGN-PC-064SP8
AKOS002381655
More...

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

AP-906/41648225 [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: 551.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.2±3.0 kJ/mol
Flash Point: 287.3±30.1 °C
Index of Refraction: 1.595
Molar Refractivity: 110.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 1064.26
ACD/KOC (pH 5.5): 5108.83
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1064.61
ACD/KOC (pH 7.4): 5110.49
Polar Surface Area: 32 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 324.3±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-010  (Modified Grain method)
    Subcooled liquid VP: 1.91E-008 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):  0.2612
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02365 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.12E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.435E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -10.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4148
   Biowin2 (Non-Linear Model)     :   0.0450
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8868  (months      )
   Biowin4 (Primary Survey Model) :   3.1613  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2638
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4629
 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):  2.55E-006 Pa (1.91E-008 mm Hg)
  Log Koa (Koawin est  ): 15.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18 
       Octanol/air (Koa) model:  931 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.6035 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.830 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): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.773E+005
      Log Koc:  5.249 

 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 = 3.075 (BCF = 1188)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  5.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.232E+009  hours   (9.299E+007 days)
    Half-Life from Model Lake : 2.435E+010  hours   (1.014E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              74.28  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  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       0.000136        0.752        1000       
   Water     6.55            1.44e+003    1000       
   Soil      77.4            2.88e+003    1000       
   Sediment  16.1            1.3e+004     0          
     Persistence Time: 3.37e+003 hr

Click to predict properties on the Chemicalize site


Advertisement