ChemSpider 2D Image | N-[(2-Chloro-6,8-dimethyl-3-quinolinyl)methyl]-N-(4-methylcyclohexyl)cyclopropanecarboxamide | C23H29ClN2O

N-[(2-Chloro-6,8-dimethyl-3-quinolinyl)methyl]-N-(4-methylcyclohexyl)cyclopropanecarboxamide

  • Molecular FormulaC23H29ClN2O
  • Average mass384.942 Da
  • Monoisotopic mass384.196838 Da
  • ChemSpider ID2480823

More details:

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

Cyclopropanecarboxamide, N-[(2-chloro-6,8-dimethyl-3-quinolinyl)methyl]-N-(4-methylcyclohexyl)- [ACD/Index Name]
N-[(2-Chlor-6,8-dimethyl-3-chinolinyl)methyl]-N-(4-methylcyclohexyl)cyclopropancarboxamid [German] [ACD/IUPAC Name]
N-[(2-Chloro-6,8-diméthyl-3-quinoléinyl)méthyl]-N-(4-méthylcyclohexyl)cyclopropanecarboxamide [French] [ACD/IUPAC Name]
N-[(2-Chloro-6,8-dimethyl-3-quinolinyl)methyl]-N-(4-methylcyclohexyl)cyclopropanecarboxamide [ACD/IUPAC Name]

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

ASN 08609063 [DBID]
ZINC04969474 [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: 553.3±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.4±3.0 kJ/mol
Flash Point: 288.4±26.8 °C
Index of Refraction: 1.608
Molar Refractivity: 111.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.36
ACD/LogD (pH 5.5): 5.62
ACD/BCF (pH 5.5): 10930.55
ACD/KOC (pH 5.5): 27067.52
ACD/LogD (pH 7.4): 5.62
ACD/BCF (pH 7.4): 10930.58
ACD/KOC (pH 7.4): 27067.60
Polar Surface Area: 33 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 322.9±5.0 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) =  6.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-010  (Modified Grain method)
    Subcooled liquid VP: 2.24E-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):  0.008847
       log Kow used: 6.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13529 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.94E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.242E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.59  (KowWin est)
  Log Kaw used:  -8.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7013
   Biowin2 (Non-Linear Model)     :   0.3480
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9380  (months      )
   Biowin4 (Primary Survey Model) :   3.1954  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0923
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8525
 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):  2.99E-006 Pa (2.24E-008 mm Hg)
  Log Koa (Koawin est  ): 15.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1 
       Octanol/air (Koa) model:  394 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.3851 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.850 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.434E+005
      Log Koc:  5.735 

 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 = 4.378 (BCF = 2.389e+004)
       log Kow used: 6.60 (estimated)

 Volatilization from Water:
    Henry LC:  5.94E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.934E+007  hours   (8.058E+005 days)
    Half-Life from Model Lake :  2.11E+008  hours   (8.79E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.55  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.77  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       0.00627         3.7          1000       
   Water     1.57            1.44e+003    1000       
   Soil      42.4            2.88e+003    1000       
   Sediment  56              1.3e+004     0          
     Persistence Time: 5.59e+003 hr

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