ChemSpider 2D Image | 3-Quinolinol | C9H7NO

3-Quinolinol

  • Molecular FormulaC9H7NO
  • Average mass145.158 Da
  • Monoisotopic mass145.052765 Da
  • ChemSpider ID10898

More details:






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

209-456-7 [EINECS]
3-Chinolinol [German] [ACD/IUPAC Name]
3-Hydroxyquinoline
3-Quinoléinol [French] [ACD/IUPAC Name]
3-Quinolinol [ACD/Index Name] [ACD/IUPAC Name]
580-18-7 [RN]
MFCD00169018 [MDL number]
quinolin-3-ol
[580-18-7] [RN]
180-18-7 [RN]
More...

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

12PZ582CI0 [DBID]
AE-907/30839031 [DBID]
BRN 0113185 [DBID]
CCRIS 4328 [DBID]
CCRIS 4693 [DBID]
UNII:12PZ582CI0 [DBID]
UNII-12PZ582CI0 [DBID]
ZINC00191173 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 313.0±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 143.1±20.4 °C
Index of Refraction: 1.691
Molar Refractivity: 44.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.31
ACD/KOC (pH 5.5): 270.54
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 15.83
ACD/KOC (pH 7.4): 233.86
Polar Surface Area: 33 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 59.7±3.0 dyne/cm
Molar Volume: 115.2±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) =  1.66
    Log Kow (Exper. database match) =  2.08
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00033  (Modified Grain method)
    Subcooled liquid VP: 0.00115 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):  1333
       log Kow used: 2.08 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  588 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  675.45 mg/L
    Wat Sol (Exper. database match) =  588.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.16E-011  atm-m3/mole
   Group Method:   1.90E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.728E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (exp database)
  Log Kaw used:  -8.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7942
   Biowin2 (Non-Linear Model)     :   0.8648
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9348  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6780  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3938
   Biowin6 (MITI Non-Linear Model):   0.3880
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3442
 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):  0.153 Pa (0.00115 mm Hg)
  Log Koa (Koawin est  ): 10.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E-005 
       Octanol/air (Koa) model:  0.0101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000706 
       Mackay model           :  0.00156 
       Octanol/air (Koa) model:  0.447 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.4105 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.647 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00113 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2976
      Log Koc:  3.474 

 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 = 0.902 (BCF = 7.973)
       log Kow used: 2.08 (expkow database)

 Volatilization from Water:
    Henry LC:  1.9E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.713E+006  hours   (1.547E+005 days)
    Half-Life from Model Lake :  4.05E+007  hours   (1.688E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       0.00352         1.29         1000       
   Water     22.2            360          1000       
   Soil      77.8            720          1000       
   Sediment  0.0856          3.24e+003    0          
     Persistence Time: 706 hr




                    

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