ChemSpider 2D Image | 2-(4-Cyclohexylphenyl)-4-quinolinecarboxylic acid | C22H21NO2

2-(4-Cyclohexylphenyl)-4-quinolinecarboxylic acid

  • Molecular FormulaC22H21NO2
  • Average mass331.408 Da
  • Monoisotopic mass331.157227 Da
  • ChemSpider ID1425494

More details:

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

2-(4-Cyclohexylphenyl)-4-chinolincarbonsäure [German] [ACD/IUPAC Name]
2-(4-Cyclohexylphenyl)-4-quinolinecarboxylic acid [ACD/IUPAC Name]
2-(4-cyclohexylphenyl)quinoline-4-carboxylic acid
333969-81-6 [RN]
4-Quinolinecarboxylic acid, 2-(4-cyclohexylphenyl)- [ACD/Index Name]
Acide 2-(4-cyclohexylphényl)-4-quinoléinecarboxylique [French] [ACD/IUPAC Name]
2-(4-Cyclohexyl-phenyl)-quinoline-4-carboxylic acid
AC1LXJS9
AC1Q72WS
AGN-PC-0K9H7X
More...

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

AK-968/41007033 [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: 528.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.5±3.0 kJ/mol
    Flash Point: 273.4±30.1 °C
    Index of Refraction: 1.642
    Molar Refractivity: 99.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.51
    ACD/LogD (pH 5.5): 3.24
    ACD/BCF (pH 5.5): 41.21
    ACD/KOC (pH 5.5): 91.85
    ACD/LogD (pH 7.4): 2.70
    ACD/BCF (pH 7.4): 11.67
    ACD/KOC (pH 7.4): 26.01
    Polar Surface Area: 50 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 53.8±3.0 dyne/cm
    Molar Volume: 275.8±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) =  6.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.55E-011  (Modified Grain method)
    Subcooled liquid VP: 9.43E-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):  0.01833
       log Kow used: 6.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0071463 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-012  atm-m3/mole
   Group Method:   7.73E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.796E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.60  (KowWin est)
  Log Kaw used:  -10.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.660
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8213
   Biowin2 (Non-Linear Model)     :   0.7862
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4798  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3088  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2660
   Biowin6 (MITI Non-Linear Model):   0.1120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4386
 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):  1.26E-006 Pa (9.43E-009 mm Hg)
  Log Koa (Koawin est  ): 16.660
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.39 
       Octanol/air (Koa) model:  1.12E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.7037 E-12 cm3/molecule-sec
      Half-Life =     0.572 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.862 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.344E+005
      Log Koc:  5.370 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.60 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.379E+009  hours   (5.745E+007 days)
    Half-Life from Model Lake : 1.504E+010  hours   (6.268E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.56  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.78  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       0.000376        13.7         1000       
   Water     2.07            900          1000       
   Soil      42.6            1.8e+003     1000       
   Sediment  55.3            8.1e+003     0          
     Persistence Time: 3.86e+003 hr

    Click to predict properties on the Chemicalize site


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