ChemSpider 2D Image | 1,2,3,4-tetrahydro-2,2,4-trimethylQUINOLINE | C12H17N

1,2,3,4-tetrahydro-2,2,4-trimethylQUINOLINE

  • Molecular FormulaC12H17N
  • Average mass175.270 Da
  • Monoisotopic mass175.136093 Da
  • ChemSpider ID96557

More details:

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

1,2,3,4-tetrahydro-2,2,4-trimethylQUINOLINE
2,2,4-Trimethyl-1,2,3,4-tetrahydrochinolin [German] [ACD/IUPAC Name]
2,2,4-Triméthyl-1,2,3,4-tétrahydroquinoléine [French] [ACD/IUPAC Name]
2,2,4-Trimethyl-1,2,3,4-tetrahydroquinoline [ACD/IUPAC Name]
224-791-9 [EINECS]
4497-58-9 [RN]
Quinoline, 1,2,3,4-tetrahydro-2,2,4-trimethyl- [ACD/Index Name]
[4497-58-9] [RN]
2,2,4-Trimethyl-1,2,3,4-tetrahydro-quinoline
2,2,4-Trimethyl-3,4-2H-1H-quinoline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZERO/003373 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 248.1±10.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.5±3.0 kJ/mol
    Flash Point: 101.3±14.4 °C
    Index of Refraction: 1.497
    Molar Refractivity: 55.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.82
    ACD/LogD (pH 5.5): 3.62
    ACD/BCF (pH 5.5): 298.45
    ACD/KOC (pH 5.5): 1812.41
    ACD/LogD (pH 7.4): 3.81
    ACD/BCF (pH 7.4): 462.21
    ACD/KOC (pH 7.4): 2806.90
    Polar Surface Area: 12 Å2
    Polarizability: 22.1±0.5 10-24cm3
    Surface Tension: 30.6±3.0 dyne/cm
    Molar Volume: 190.7±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00513  (Modified Grain method)
    Subcooled liquid VP: 0.0118 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):  74.19
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.891 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.32E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.595E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -3.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3011
   Biowin2 (Non-Linear Model)     :   0.0736
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3899  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2645  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1447
   Biowin6 (MITI Non-Linear Model):   0.0892
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5978
 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):  1.57 Pa (0.0118 mm Hg)
  Log Koa (Koawin est  ): 6.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E-006 
       Octanol/air (Koa) model:  2.33E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.89E-005 
       Mackay model           :  0.000153 
       Octanol/air (Koa) model:  0.000187 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.6345 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.307 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  906.4
      Log Koc:  2.957 

 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 = 1.909 (BCF = 81.05)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  6.32E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        124  hours   (5.167 days)
    Half-Life from Model Lake :       1464  hours   (60.99 days)

 Removal In Wastewater Treatment:
    Total removal:              11.06  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.58  percent
    Total to Air:                0.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.208           4.62         1000       
   Water     18              900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  1               8.1e+003     0          
     Persistence Time: 1.04e+003 hr

    Click to predict properties on the Chemicalize site


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