ChemSpider 2D Image | 6-Chloro-2-(4-methoxyphenyl)-4-phenylquinoline | C22H16ClNO

6-Chloro-2-(4-methoxyphenyl)-4-phenylquinoline

  • Molecular FormulaC22H16ClNO
  • Average mass345.822 Da
  • Monoisotopic mass345.092041 Da
  • ChemSpider ID273405

More details:

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

4-(6-Chloro-4-phenyl-2-quinolinyl)phenyl methyl ether
6-Chlor-2-(4-methoxyphenyl)-4-phenylchinolin [German] [ACD/IUPAC Name]
6-Chloro-2-(4-méthoxyphényl)-4-phénylquinoléine [French] [ACD/IUPAC Name]
6-Chloro-2-(4-methoxyphenyl)-4-phenylquinoline [ACD/IUPAC Name]
6-Chloro-2-(4-methoxy-phenyl)-4-phenyl-quinoline
6-Chloro-2-(p-methoxyphenyl)-4-phenylquinoline
Quinoline, 6-chloro-2-(4-methoxyphenyl)-4-phenyl- [ACD/Index Name]
21923-46-6 [RN]
AC1L7EM0
AGN-PC-0JORJH
More...

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

BAS 00308603 [DBID]
NSC211427 [DBID]
ZINC01748766 [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: 503.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 258.2±30.1 °C
Index of Refraction: 1.647
Molar Refractivity: 102.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.51
ACD/LogD (pH 5.5): 6.00
ACD/BCF (pH 5.5): 21051.55
ACD/KOC (pH 5.5): 42439.93
ACD/LogD (pH 7.4): 6.03
ACD/BCF (pH 7.4): 22517.39
ACD/KOC (pH 7.4): 45395.07
Polar Surface Area: 22 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 283.3±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) =  6.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-010  (Modified Grain method)
    Subcooled liquid VP: 2.49E-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):  0.02265
       log Kow used: 6.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026101 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-010  atm-m3/mole
   Group Method:   6.74E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.962E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.40  (KowWin est)
  Log Kaw used:  -8.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6605
   Biowin2 (Non-Linear Model)     :   0.5324
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1922  (months      )
   Biowin4 (Primary Survey Model) :   3.2655  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0081
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4902
 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):  3.32E-006 Pa (2.49E-008 mm Hg)
  Log Koa (Koawin est  ): 14.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.904 
       Octanol/air (Koa) model:  84.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.8365 E-12 cm3/molecule-sec
      Half-Life =     0.431 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.168 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.085E+006
      Log Koc:  6.489 

 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 = 4.225 (BCF = 1.678e+004)
       log Kow used: 6.40 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.615E+005  hours   (6731 days)
    Half-Life from Model Lake : 1.762E+006  hours   (7.344E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.51  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       0.0622          10.3         1000       
   Water     1.94            1.44e+003    1000       
   Soil      37.9            2.88e+003    1000       
   Sediment  60.1            1.3e+004     0          
     Persistence Time: 4.72e+003 hr

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