ChemSpider 2D Image | 4,4-Dimethyl-1,2,3,4-tetrahydroquinoline | C11H15N

4,4-Dimethyl-1,2,3,4-tetrahydroquinoline

  • Molecular FormulaC11H15N
  • Average mass161.243 Da
  • Monoisotopic mass161.120453 Da
  • ChemSpider ID10718609

More details:

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

20364-31-2 [RN]
4,4-Dimethyl-1,2,3,4-tetrahydrochinolin [German] [ACD/IUPAC Name]
4,4-Diméthyl-1,2,3,4-tétrahydroquinoléine [French] [ACD/IUPAC Name]
4,4-Dimethyl-1,2,3,4-tetrahydroquinoline [ACD/IUPAC Name]
Quinoline, 1,2,3,4-tetrahydro-4,4-dimethyl- [ACD/Index Name]
[20364-31-2] [RN]
1,2,3,4-Tetrahydro-4,4-dimethylquinoline
181122-00-9 [RN]
4,4-Dimethyl-1,2,3,4-tetrahydro-quinoline
4,4-dimethyl-2,3-dihydro-1H-quinoline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 256.5±10.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.4±3.0 kJ/mol
    Flash Point: 110.4±14.4 °C
    Index of Refraction: 1.510
    Molar Refractivity: 51.1±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.32
    ACD/LogD (pH 5.5): 3.10
    ACD/BCF (pH 5.5): 121.67
    ACD/KOC (pH 5.5): 973.06
    ACD/LogD (pH 7.4): 3.26
    ACD/BCF (pH 7.4): 175.68
    ACD/KOC (pH 7.4): 1405.00
    Polar Surface Area: 12 Å2
    Polarizability: 20.3±0.5 10-24cm3
    Surface Tension: 33.1±3.0 dyne/cm
    Molar Volume: 170.7±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0112  (Modified Grain method)
    Subcooled liquid VP: 0.022 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):  81.02
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  267.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.76E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.933E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -3.711  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2531
   Biowin2 (Non-Linear Model)     :   0.0516
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4958  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3533  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2155
   Biowin6 (MITI Non-Linear Model):   0.1230
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5569
 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):  2.93 Pa (0.022 mm Hg)
  Log Koa (Koawin est  ): 7.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E-006 
       Octanol/air (Koa) model:  3.32E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.69E-005 
       Mackay model           :  8.18E-005 
       Octanol/air (Koa) model:  0.000265 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.6069 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.018 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.94E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  566.6
      Log Koc:  2.753 

 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 = 1.934 (BCF = 85.84)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.76E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      157.5  hours   (6.562 days)
    Half-Life from Model Lake :       1825  hours   (76.02 days)

 Removal In Wastewater Treatment:
    Total removal:              11.56  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.15  percent
    Total to Air:                0.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.181           4.04         1000       
   Water     18              900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  1.08            8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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