ChemSpider 2D Image | 4-(2-Quinolinylmethoxy)benzoic acid | C17H13NO3

4-(2-Quinolinylmethoxy)benzoic acid

  • Molecular FormulaC17H13NO3
  • Average mass279.290 Da
  • Monoisotopic mass279.089539 Da
  • ChemSpider ID8014272

More details:

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

123724-16-3 [RN]
4-(2-Chinolinylmethoxy)benzoesäure [German] [ACD/IUPAC Name]
4-(2-Quinolinylmethoxy)benzoic acid [ACD/IUPAC Name]
4-(quinolin-2-ylmethoxy)benzoic acid
Acide 4-(2-quinoléinylméthoxy)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-(2-quinolinylmethoxy)- [ACD/Index Name]
[123724-16-3] [RN]
4-((quinolin-2-yl)methoxy)benzoic acid
4-(2-Quinolinylmethoxy)benzoic Acid (en)
4-(quinolin-2ylmethyloxy)benzoic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 480.8±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.5±3.0 kJ/mol
    Flash Point: 244.6±23.2 °C
    Index of Refraction: 1.674
    Molar Refractivity: 80.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 2.73
    ACD/BCF (pH 5.5): 37.29
    ACD/KOC (pH 5.5): 221.18
    ACD/LogD (pH 7.4): 1.10
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.15
    Polar Surface Area: 59 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 60.2±3.0 dyne/cm
    Molar Volume: 214.0±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.56E-009  (Modified Grain method)
    Subcooled liquid VP: 4.12E-007 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):  8.969
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.062 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 :   6.62E-014  atm-m3/mole
   Group Method:   1.77E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.098E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -11.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9233
   Biowin2 (Non-Linear Model)     :   0.9762
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6117  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5296  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4799
   Biowin6 (MITI Non-Linear Model):   0.3334
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3180
 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):  5.49E-005 Pa (4.12E-007 mm Hg)
  Log Koa (Koawin est  ): 15.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0546 
       Octanol/air (Koa) model:  586 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.664 
       Mackay model           :  0.814 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.0040 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.985 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.739 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4607
      Log Koc:  3.663 

 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: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.528E+009  hours   (2.303E+008 days)
    Half-Life from Model Lake : 6.031E+010  hours   (2.513E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       4.83e-006       5.97         1000       
   Water     11.2            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.69            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

    Click to predict properties on the Chemicalize site


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