ChemSpider 2D Image | N-((2-Chloro-8-methylquinolin-3-yl)methyl)-N-cyclohexylbenzamide | C24H25ClN2O

N-((2-Chloro-8-methylquinolin-3-yl)methyl)-N-cyclohexylbenzamide

  • Molecular FormulaC24H25ClN2O
  • Average mass392.921 Da
  • Monoisotopic mass392.165527 Da
  • ChemSpider ID2466289

More details:

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

606095-34-5 [RN]
Benzamide, N-[(2-chloro-8-methyl-3-quinolinyl)methyl]-N-cyclohexyl- [ACD/Index Name]
N-((2-Chloro-8-methylquinolin-3-yl)methyl)-N-cyclohexylbenzamide
N-(2-Chloro-8-methyl-quinolin-3-ylmethyl)-N-cyclohexyl-benzamide
N-[(2-Chlor-8-methyl-3-chinolinyl)methyl]-N-cyclohexylbenzamid [German] [ACD/IUPAC Name]
N-[(2-Chloro-8-méthyl-3-quinoléinyl)méthyl]-N-cyclohexylbenzamide [French] [ACD/IUPAC Name]
N-[(2-Chloro-8-methyl-3-quinolinyl)methyl]-N-cyclohexylbenzamide [ACD/IUPAC Name]
Benzamide, N-[(2-chloro-8-methyl-3-quinolinyl)methyl]-N-cyclohexyl- (9CI)
N-(2-Chloro-8-methylquinolin-3-ylmethyl)-N-cyclohexylbenzamide
N-[(2-Chloro-8-methylquinolin-3-yl)methyl]-N-cyclohexylbenzamide

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

ASN 05989355 [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: 578.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 303.9±30.1 °C
Index of Refraction: 1.642
Molar Refractivity: 115.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.22
ACD/LogD (pH 5.5): 5.34
ACD/BCF (pH 5.5): 6746.56
ACD/KOC (pH 5.5): 19162.33
ACD/LogD (pH 7.4): 5.34
ACD/BCF (pH 7.4): 6746.57
ACD/KOC (pH 7.4): 19162.35
Polar Surface Area: 33 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 56.4±5.0 dyne/cm
Molar Volume: 318.9±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) =  6.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-011  (Modified Grain method)
    Subcooled liquid VP: 4.47E-009 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):  0.0232
       log Kow used: 6.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.040124 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.775E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.05  (KowWin est)
  Log Kaw used:  -9.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7710
   Biowin2 (Non-Linear Model)     :   0.6180
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0172  (months      )
   Biowin4 (Primary Survey Model) :   3.2573  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1532
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7145
 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):  5.96E-007 Pa (4.47E-009 mm Hg)
  Log Koa (Koawin est  ): 15.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.03 
       Octanol/air (Koa) model:  655 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.2049 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.284 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.309E+005
      Log Koc:  5.725 

 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 = 3.956 (BCF = 9044)
       log Kow used: 6.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.127E+008  hours   (4.695E+006 days)
    Half-Life from Model Lake : 1.229E+009  hours   (5.122E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.36  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.59  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       0.00667         4.57         1000       
   Water     2.35            1.44e+003    1000       
   Soil      47.9            2.88e+003    1000       
   Sediment  49.7            1.3e+004     0          
     Persistence Time: 5.06e+003 hr

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