ChemSpider 2D Image | 4,6,8-trimethylquinolin-2-ol | C12H13NO

4,6,8-trimethylquinolin-2-ol

  • Molecular FormulaC12H13NO
  • Average mass187.238 Da
  • Monoisotopic mass187.099716 Da
  • ChemSpider ID235871

More details:






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

2(1H)-Quinolinone, 4,6,8-trimethyl- [ACD/Index Name]
2-quinolinol, 4,6,8-trimethyl-
4,6,8-Trimethyl-2(1H)-chinolinon [German] [ACD/IUPAC Name]
4,6,8-Triméthyl-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
4,6,8-Trimethyl-2(1H)-quinolinone [ACD/IUPAC Name]
4,6,8-Trimethylquinolin-2(1H)-one
4,6,8-trimethylquinolin-2-ol
4,6,8-Trimethyl-quinolin-2-ol
42414-28-8 [RN]
2(1H)-Quinolinone,4,6,8-trimethyl-
More...

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

AG-670/25097019 [DBID]
NSC108501 [DBID]
ZINC00333485 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 350.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.5±3.0 kJ/mol
Flash Point: 207.7±12.8 °C
Index of Refraction: 1.561
Molar Refractivity: 55.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 42.51
ACD/KOC (pH 5.5): 509.70
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 42.51
ACD/KOC (pH 7.4): 509.69
Polar Surface Area: 29 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 172.6±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.8E-006  (Modified Grain method)
    Subcooled liquid VP: 5.13E-005 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):  150
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  106.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.241E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -7.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9779
   Biowin2 (Non-Linear Model)     :   0.9852
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5815  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6460  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3877
   Biowin6 (MITI Non-Linear Model):   0.2514
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8193
 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):  0.00684 Pa (5.13E-005 mm Hg)
  Log Koa (Koawin est  ): 10.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000439 
       Octanol/air (Koa) model:  0.00435 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0156 
       Mackay model           :  0.0339 
       Octanol/air (Koa) model:  0.258 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.2912 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.502 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0247 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  340
      Log Koc:  2.532 

 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 = 1.580 (BCF = 38.05)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.358E+005  hours   (2.649E+004 days)
    Half-Life from Model Lake : 6.936E+006  hours   (2.89E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       0.00859         1.44         1000       
   Water     13.9            900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  0.289           8.1e+003     0          
     Persistence Time: 1.62e+003 hr




                    

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