ChemSpider 2D Image | 7-Chloro-3,8-dimethyl-2-phenyl-4-quinolinecarboxylic acid | C18H14ClNO2

7-Chloro-3,8-dimethyl-2-phenyl-4-quinolinecarboxylic acid

  • Molecular FormulaC18H14ClNO2
  • Average mass311.762 Da
  • Monoisotopic mass311.071320 Da
  • ChemSpider ID3899025

More details:

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

4-Quinolinecarboxylic acid, 7-chloro-3,8-dimethyl-2-phenyl- [ACD/Index Name]
7-Chlor-3,8-dimethyl-2-phenyl-4-chinolincarbonsäure [German] [ACD/IUPAC Name]
7-Chloro-3,8-dimethyl-2-phenyl-4-quinolinecarboxylic acid [ACD/IUPAC Name]
7-Chloro-3,8-dimethyl-2-phenylquinoline-4-carboxylic acid
862647-93-6 [RN]
Acide 7-chloro-3,8-diméthyl-2-phényl-4-quinoléinecarboxylique [French] [ACD/IUPAC Name]
VS-14221

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

MFCD03422175 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 483.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.8±3.0 kJ/mol
    Flash Point: 246.2±28.7 °C
    Index of Refraction: 1.660
    Molar Refractivity: 88.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.66
    ACD/LogD (pH 5.5): 2.84
    ACD/BCF (pH 5.5): 18.81
    ACD/KOC (pH 5.5): 48.24
    ACD/LogD (pH 7.4): 2.41
    ACD/BCF (pH 7.4): 7.00
    ACD/KOC (pH 7.4): 17.95
    Polar Surface Area: 50 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 55.3±3.0 dyne/cm
    Molar Volume: 239.1±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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.81E-010  (Modified Grain method)
    Subcooled liquid VP: 6.41E-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):  0.3913
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13427 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 :   9.60E-013  atm-m3/mole
   Group Method:   1.02E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.188E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -10.406  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8310
   Biowin2 (Non-Linear Model)     :   0.8745
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2638  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1082  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3082
   Biowin6 (MITI Non-Linear Model):   0.0577
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4940
 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):  8.55E-006 Pa (6.41E-008 mm Hg)
  Log Koa (Koawin est  ): 15.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.351 
       Octanol/air (Koa) model:  946 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.927 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.1362 E-12 cm3/molecule-sec
      Half-Life =     1.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.663 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.863E+004
      Log Koc:  4.457 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.014E+009  hours   (4.223E+007 days)
    Half-Life from Model Lake : 1.106E+010  hours   (4.607E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              82.65  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.94  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       0.000115        25.3         1000       
   Water     7.21            900          1000       
   Soil      68.6            1.8e+003     1000       
   Sediment  24.2            8.1e+003     0          
     Persistence Time: 2.4e+003 hr

    Click to predict properties on the Chemicalize site


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