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ChemSpider 2D Image | 4-(6,7-Dimethoxy-3-quinolinyl)benzoic acid | C18H15NO4

4-(6,7-Dimethoxy-3-quinolinyl)benzoic acid

  • Molecular FormulaC18H15NO4
  • Average mass309.316 Da
  • Monoisotopic mass309.100098 Da
  • ChemSpider ID8420298

More details:

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

4-(6,7-Dimethoxy-3-chinolinyl)benzoesäure [German] [ACD/IUPAC Name]
4-(6,7-Dimethoxy-3-quinolinyl)benzoic acid [ACD/IUPAC Name]
4-(6,7-dimethoxyquinolin-3-yl)benzoic acid
Acide 4-(6,7-diméthoxy-3-quinoléinyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-(6,7-dimethoxy-3-quinolinyl)- [ACD/Index Name]
4-(6,7-Dimethoxy-quinolin-3-yl)-benzoic acid

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

Density: 1.3±0.1 g/cm3
Boiling Point: 508.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 261.1±30.1 °C
Index of Refraction: 1.637
Molar Refractivity: 87.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 4.50
ACD/KOC (pH 5.5): 33.36
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.72
Polar Surface Area: 69 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 242.6±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.33E-010  (Modified Grain method)
    Subcooled liquid VP: 4.68E-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):  12.67
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.204 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 :   3.72E-015  atm-m3/mole
   Group Method:   6.89E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.712E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -12.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0410
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4872  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5634  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6259
   Biowin6 (MITI Non-Linear Model):   0.4222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5351
 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):  6.24E-006 Pa (4.68E-008 mm Hg)
  Log Koa (Koawin est  ): 16.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.481 
       Octanol/air (Koa) model:  4.35E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.946 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.7150 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.013 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3144
      Log Koc:  3.497 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.495E+009  hours   (6.227E+007 days)
    Half-Life from Model Lake :  1.63E+010  hours   (6.793E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.000138        2.03         1000       
   Water     11.7            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.72            8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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