ChemSpider 2D Image | 2,2,4-Trimethyl-1,2-dihydro-6-quinolinol | C12H15NO

2,2,4-Trimethyl-1,2-dihydro-6-quinolinol

  • Molecular FormulaC12H15NO
  • Average mass189.254 Da
  • Monoisotopic mass189.115356 Da
  • ChemSpider ID521439

More details:

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

2,2,4-Trimethyl-1,2-dihydro-6-chinolinol [German] [ACD/IUPAC Name]
2,2,4-Triméthyl-1,2-dihydro-6-quinoléinol [French] [ACD/IUPAC Name]
2,2,4-Trimethyl-1,2-dihydro-6-quinolinol [ACD/IUPAC Name]
2,2,4-Trimethyl-1,2-dihydroquinolin-6-ol
2,2,4-Trimethyl-1,2-dihydro-quinolin-6-ol
6-Quinolinol, 1,2-dihydro-2,2,4-trimethyl- [ACD/Index Name]
72107-05-2 [RN]
MFCD00193033 [MDL number]
Quinolin-6-ol, 1,2-dihydro-2,2,4-trimethyl-
[72107-05-2] [RN]
More...

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

BAS 00028606 [DBID]
ZERO/001980 [DBID]
ZINC04003349 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 337.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.3±3.0 kJ/mol
Flash Point: 140.5±18.5 °C
Index of Refraction: 1.548
Molar Refractivity: 57.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 63.32
ACD/KOC (pH 5.5): 623.77
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 84.45
ACD/KOC (pH 7.4): 831.90
Polar Surface Area: 32 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 180.4±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000254 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):  384.2
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  242.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.482E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -7.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3556
   Biowin2 (Non-Linear Model)     :   0.0831
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4902  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3526  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1553
   Biowin6 (MITI Non-Linear Model):   0.0557
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2938
 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):  0.0339 Pa (0.000254 mm Hg)
  Log Koa (Koawin est  ): 10.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.86E-005 
       Octanol/air (Koa) model:  0.00552 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00319 
       Mackay model           :  0.00704 
       Octanol/air (Koa) model:  0.306 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.8440 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.924 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00511 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1468
      Log Koc:  3.167 

 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 = 1.203 (BCF = 15.96)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.509E+006  hours   (1.046E+005 days)
    Half-Life from Model Lake : 2.737E+007  hours   (1.141E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       0.00254         0.964        1000       
   Water     16.7            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  0.13            8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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