ChemSpider 2D Image | 5,5'-Methylenediquinolin-8-ol | C19H14N2O2

5,5'-Methylenediquinolin-8-ol

  • Molecular FormulaC19H14N2O2
  • Average mass302.327 Da
  • Monoisotopic mass302.105530 Da
  • ChemSpider ID665801

More details:

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

5,5'-Methylendi(8-chinolinol) [German] [ACD/IUPAC Name]
5,5'-Méthylènedi(8-quinoléinol) [French] [ACD/IUPAC Name]
5,5'-Methylenedi(8-quinolinol) [ACD/IUPAC Name]
5,5'-Methylenediquinolin-8-ol
8-Quinolinol, 5,5'-methylenebis- [ACD/Index Name]
2536-71-2 [RN]
5,5'-methanediyldiquinolin-8-ol
5-[(8-hydroxy-5-quinolyl)methyl]quinolin-8-ol
5-[(8-hydroxyquinolin-5-yl)methyl]quinolin-8-ol
MFCD00397579

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

BAS 06575110 [DBID]
ChemDiv2_000257 [DBID]
ZINC00231934 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 594.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 91.9±3.0 kJ/mol
    Flash Point: 313.4±28.7 °C
    Index of Refraction: 1.766
    Molar Refractivity: 91.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 1.28
    ACD/BCF (pH 5.5): 1.91
    ACD/KOC (pH 5.5): 15.75
    ACD/LogD (pH 7.4): 1.35
    ACD/BCF (pH 7.4): 2.23
    ACD/KOC (pH 7.4): 18.37
    Polar Surface Area: 66 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 73.1±3.0 dyne/cm
    Molar Volume: 220.4±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.06E-012  (Modified Grain method)
    Subcooled liquid VP: 4.26E-010 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):  4.796
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3419 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.48E-020  atm-m3/mole
   Group Method:   1.20E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.368E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -17.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.810
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8899
   Biowin2 (Non-Linear Model)     :   0.7521
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5690  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4224  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0324
   Biowin6 (MITI Non-Linear Model):   0.0155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0786
 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):  5.68E-008 Pa (4.26E-010 mm Hg)
  Log Koa (Koawin est  ): 20.810
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  52.8 
       Octanol/air (Koa) model:  1.58E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.6815 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.919 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.967E+006
      Log Koc:  6.598 

 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 = 1.883 (BCF = 76.35)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-019 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.484E+015  hours   (3.535E+014 days)
    Half-Life from Model Lake : 9.255E+016  hours   (3.856E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       2.64e-009       1.84         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.604           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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