ChemSpider 2D Image | 1,2,3,4-Tetrahydro-8-quinolinol | C9H11NO

1,2,3,4-Tetrahydro-8-quinolinol

  • Molecular FormulaC9H11NO
  • Average mass149.190 Da
  • Monoisotopic mass149.084061 Da
  • ChemSpider ID211065

More details:

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

1,2,3,4-Tetrahydro-8-chinolinol [German] [ACD/IUPAC Name]
1,2,3,4-Tetrahydro-8-hydroxyquinoline
1,2,3,4-Tétrahydro-8-quinoléinol [French] [ACD/IUPAC Name]
1,2,3,4-Tetrahydro-8-quinolinol [ACD/IUPAC Name]
1,2,3,4-tetrahydroquinolin-8-ol
6640-50-2 [RN]
8-Quinolinol, 1,2,3,4-tetrahydro- [ACD/Index Name]
[6640-50-2] [RN]
1,2,3,4-Tetrahydro-quinolin-8-ol
2,5-Diaminotoluene
More...

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

MFCD02656029 [DBID]
AF-399/25108090 [DBID]
BAS 04914584 [DBID]
CCRIS 4693 [DBID]
NSC48890 [DBID]
ZINC00332911 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 300.9±31.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.3±3.0 kJ/mol
    Flash Point: 159.1±15.5 °C
    Index of Refraction: 1.582
    Molar Refractivity: 43.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.93
    ACD/LogD (pH 5.5): 1.82
    ACD/BCF (pH 5.5): 12.94
    ACD/KOC (pH 5.5): 194.65
    ACD/LogD (pH 7.4): 1.99
    ACD/BCF (pH 7.4): 18.95
    ACD/KOC (pH 7.4): 284.92
    Polar Surface Area: 32 Å2
    Polarizability: 17.3±0.5 10-24cm3
    Surface Tension: 46.5±3.0 dyne/cm
    Molar Volume: 130.7±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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.53E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000132 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):  6172
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23909 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.19E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.123E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -6.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.877
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9891
   Biowin2 (Non-Linear Model)     :   0.9576
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0539  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8052  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5405
   Biowin6 (MITI Non-Linear Model):   0.4337
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5655
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0176 Pa (0.000132 mm Hg)
  Log Koa (Koawin est  ): 7.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00017 
       Octanol/air (Koa) model:  1.85E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00612 
       Mackay model           :  0.0135 
       Octanol/air (Koa) model:  0.00148 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 240.6824 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.533 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.440000 E-17 cm3/molecule-sec
      Half-Life =     0.211 Days (at 7E11 mol/cm3)
      Half-Life =      5.056 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.46
      Log Koc:  1.498 

 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 = 0.286 (BCF = 1.931)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  6.19E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.155E+005  hours   (4814 days)
    Half-Life from Model Lake :  1.26E+006  hours   (5.252E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.0611          0.881        1000       
   Water     36.6            360          1000       
   Soil      63.3            720          1000       
   Sediment  0.0791          3.24e+003    0          
     Persistence Time: 462 hr

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