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ChemSpider 2D Image | 5,6,7,8-tetrahydro-2-Quinolone | C9H11NO

5,6,7,8-tetrahydro-2-Quinolone

  • Molecular FormulaC9H11NO
  • Average mass149.190 Da
  • Monoisotopic mass149.084061 Da
  • ChemSpider ID232041

More details:

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

2(1H)-Quinolinone, 5,6,7,8-tetrahydro- [ACD/Index Name]
2-quinolinol, 5,6,7,8-tetrahydro-
5,6,7,8-Tetrahydro-2(1H)-chinolinon [German] [ACD/IUPAC Name]
5,6,7,8-Tétrahydro-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
5,6,7,8-Tetrahydro-2(1H)-quinolinone [ACD/IUPAC Name]
5,6,7,8-tetrahydro-2-Quinolone
5,6,7,8-Tetrahydroquinolin-2(1H)-one
5,6,7,8-tetrahydroquinolin-2-ol
54802-19-6 [RN]
[54802-19-6] [RN]
More...

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

BAS 00281349 [DBID]
CCRIS 4693 [DBID]
EU-0066760 [DBID]
NSC99006 [DBID]
SDCCGMLS-0064788.P001 [DBID]
ZINC03832643 [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: 402.4±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.4±3.0 kJ/mol
    Flash Point: 235.6±6.2 °C
    Index of Refraction: 1.565
    Molar Refractivity: 42.8±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.04
    ACD/LogD (pH 5.5): 1.20
    ACD/BCF (pH 5.5): 4.83
    ACD/KOC (pH 5.5): 107.49
    ACD/LogD (pH 7.4): 1.20
    ACD/BCF (pH 7.4): 4.83
    ACD/KOC (pH 7.4): 107.49
    Polar Surface Area: 29 Å2
    Polarizability: 17.0±0.5 10-24cm3
    Surface Tension: 41.3±5.0 dyne/cm
    Molar Volume: 131.2±5.0 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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.15E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000491 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):  5214
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34222 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.692E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -6.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8867
   Biowin2 (Non-Linear Model)     :   0.9729
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8153  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8379  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4862
   Biowin6 (MITI Non-Linear Model):   0.5269
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3589
 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):  0.0655 Pa (0.000491 mm Hg)
  Log Koa (Koawin est  ): 7.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.58E-005 
       Octanol/air (Koa) model:  6.49E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00165 
       Mackay model           :  0.00365 
       Octanol/air (Koa) model:  0.000519 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.3117 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.682 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00265 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  209.5
      Log Koc:  2.321 

 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 = 0.352 (BCF = 2.248)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.296E+004  hours   (1373 days)
    Half-Life from Model Lake : 3.596E+005  hours   (1.498E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.15            1.75         1000       
   Water     36.8            360          1000       
   Soil      62.9            720          1000       
   Sediment  0.0824          3.24e+003    0          
     Persistence Time: 436 hr

    Click to predict properties on the Chemicalize site


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