ChemSpider 2D Image | MFCD02104832 | C23H16ClNO2

MFCD02104832

  • Molecular FormulaC23H16ClNO2
  • Average mass373.832 Da
  • Monoisotopic mass373.086945 Da
  • ChemSpider ID1377497

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

2-(4-Chlorophényl)-6-méthyl-4-quinoléinecarboxylate de phényle [French] [ACD/IUPAC Name]
4-Quinolinecarboxylic acid, 2-(4-chlorophenyl)-6-methyl-, phenyl ester [ACD/Index Name]
MFCD02104832
Phenyl 2-(4-chlorophenyl)-6-methyl-4-quinolinecarboxylate [ACD/IUPAC Name]
Phenyl-2-(4-chlorphenyl)-6-methyl-4-chinolincarboxylat [German] [ACD/IUPAC Name]
2-(4-Chloro-phenyl)-6-methyl-quinoline-4-carboxylic acid phenyl ester
355825-40-0 [RN]
AC1LWVAI
AGN-PC-0K8QKU
AKOS003259854
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/41197932 [DBID]
ZINC02079323 [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: 564.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.8±3.0 kJ/mol
    Flash Point: 295.2±30.1 °C
    Index of Refraction: 1.658
    Molar Refractivity: 108.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.53
    ACD/LogD (pH 5.5): 5.89
    ACD/BCF (pH 5.5): 17745.91
    ACD/KOC (pH 5.5): 38280.01
    ACD/LogD (pH 7.4): 5.89
    ACD/BCF (pH 7.4): 17762.83
    ACD/KOC (pH 7.4): 38316.51
    Polar Surface Area: 39 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 52.2±3.0 dyne/cm
    Molar Volume: 293.7±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) =  6.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-010  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  0.02482
       log Kow used: 6.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.08976 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.140E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.15  (KowWin est)
  Log Kaw used:  -8.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7441
   Biowin2 (Non-Linear Model)     :   0.8948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2538  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3084  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0982
   Biowin6 (MITI Non-Linear Model):   0.0152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7885
 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):  1.68E-006 Pa (1.26E-008 mm Hg)
  Log Koa (Koawin est  ): 14.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79 
       Octanol/air (Koa) model:  82.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.6824 E-12 cm3/molecule-sec
      Half-Life =     0.728 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.742 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.899E+006
      Log Koc:  6.279 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.080E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.660  days   
  Kb Half-Life at pH 7:     196.599  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.036 (BCF = 1.086e+004)
       log Kow used: 6.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.099E+007  hours   (4.579E+005 days)
    Half-Life from Model Lake : 1.199E+008  hours   (4.996E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.70  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.93  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       0.0315          17.5         1000       
   Water     2.92            900          1000       
   Soil      44.9            1.8e+003     1000       
   Sediment  52.1            8.1e+003     0          
     Persistence Time: 3.39e+003 hr

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