ChemSpider 2D Image | 5-[(7-Chloro-4-quinolinyl)amino]-2-hydroxybenzoic acid | C16H11ClN2O3

5-[(7-Chloro-4-quinolinyl)amino]-2-hydroxybenzoic acid

  • Molecular FormulaC16H11ClN2O3
  • Average mass314.723 Da
  • Monoisotopic mass314.045807 Da
  • ChemSpider ID313872

More details:

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

5-[(7-Chlor-4-chinolinyl)amino]-2-hydroxybenzoesäure [German] [ACD/IUPAC Name]
5-[(7-Chloro-4-quinolinyl)amino]-2-hydroxybenzoic acid [ACD/IUPAC Name]
5-[(7-chloroquinolin-4-yl)amino]-2-hydroxybenzoic acid
Acide 5-[(7-chloro-4-quinoléinyl)amino]-2-hydroxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 5-[(7-chloro-4-quinolinyl)amino]-2-hydroxy- [ACD/Index Name]
114259-73-3 [RN]
5-((7-chloroquinolin-4-yl)amino)-2-hydroxybenzoic acid
5-(7-Chloro-quinolin-4-ylamino)-2-hydroxy-benzoic acid
5-[(7-chloro(4-quinolyl))amino]-2-hydroxybenzoic acid
AC1L72L1
More...

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

NSC602119 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 508.4±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: 261.3±30.1 °C
    Index of Refraction: 1.767
    Molar Refractivity: 85.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.88
    ACD/LogD (pH 5.5): 1.70
    ACD/BCF (pH 5.5): 2.47
    ACD/KOC (pH 5.5): 10.74
    ACD/LogD (pH 7.4): 1.34
    ACD/BCF (pH 7.4): 1.09
    ACD/KOC (pH 7.4): 4.73
    Polar Surface Area: 82 Å2
    Polarizability: 33.8±0.5 10-24cm3
    Surface Tension: 78.1±3.0 dyne/cm
    Molar Volume: 205.7±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-011  (Modified Grain method)
    Subcooled liquid VP: 2.66E-009 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):  3.968
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0056812 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid
       Salicylic Acid-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.640E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -13.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.960
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4742
   Biowin2 (Non-Linear Model)     :   0.1139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3064  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1674  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1312
   Biowin6 (MITI Non-Linear Model):   0.0161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2612
 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):  3.55E-007 Pa (2.66E-009 mm Hg)
  Log Koa (Koawin est  ): 17.960
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.46 
       Octanol/air (Koa) model:  2.24E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.5221 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.483 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5017
      Log Koc:  3.700 

 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: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.964E+012  hours   (1.652E+011 days)
    Half-Life from Model Lake : 4.325E+013  hours   (1.802E+012 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       8.96e-007       2.97         1000       
   Water     11              900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  2.52            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement