ChemSpider 2D Image | 4-Methoxy-2-phenylquinoline | C16H13NO

4-Methoxy-2-phenylquinoline

  • Molecular FormulaC16H13NO
  • Average mass235.281 Da
  • Monoisotopic mass235.099716 Da
  • ChemSpider ID721688

More details:

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

4-Methoxy-2-phenylchinolin [German] [ACD/IUPAC Name]
4-Méthoxy-2-phénylquinoléine [French] [ACD/IUPAC Name]
4-Methoxy-2-phenylquinoline [ACD/IUPAC Name]
Quinoline, 4-methoxy-2-phenyl- [ACD/Index Name]
22680-62-2 [RN]
4-Methoxy-2-phenyl-quinoline
AC1LGSK6
AGN-PC-0JWMNL
CHEMBL279335
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL279335/
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-562/12222926 [DBID]
MLS000549196 [DBID]
SMR000113849 [DBID]
ZINC00346095 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 363.1±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.5±3.0 kJ/mol
    Flash Point: 132.4±14.0 °C
    Index of Refraction: 1.632
    Molar Refractivity: 73.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.02
    ACD/LogD (pH 5.5): 3.40
    ACD/BCF (pH 5.5): 167.80
    ACD/KOC (pH 5.5): 962.97
    ACD/LogD (pH 7.4): 3.91
    ACD/BCF (pH 7.4): 551.36
    ACD/KOC (pH 7.4): 3164.04
    Polar Surface Area: 22 Å2
    Polarizability: 29.1±0.5 10-24cm3
    Surface Tension: 45.5±3.0 dyne/cm
    Molar Volume: 206.1±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-006  (Modified Grain method)
    Subcooled liquid VP: 1.95E-005 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):  11.2
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.155 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-009  atm-m3/mole
   Group Method:   9.96E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.367E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -6.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8955
   Biowin2 (Non-Linear Model)     :   0.9762
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6431  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5903  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2900
   Biowin6 (MITI Non-Linear Model):   0.1514
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1984
 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):  0.0026 Pa (1.95E-005 mm Hg)
  Log Koa (Koawin est  ): 10.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00115 
       Octanol/air (Koa) model:  0.0187 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.04 
       Mackay model           :  0.0845 
       Octanol/air (Koa) model:  0.6 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.1312 E-12 cm3/molecule-sec
      Half-Life =     0.242 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.908 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0623 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.043E+004
      Log Koc:  4.703 

 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 = 2.370 (BCF = 234.6)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       9018  hours   (375.8 days)
    Half-Life from Model Lake : 9.851E+004  hours   (4105 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       0.175           5.82         1000       
   Water     15.5            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  3.58            8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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