ChemSpider 2D Image | tetrahydroquinaldine | C10H13N

tetrahydroquinaldine

  • Molecular FormulaC10H13N
  • Average mass147.217 Da
  • Monoisotopic mass147.104797 Da
  • ChemSpider ID86920

More details:

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

1,2,3,4-Tetrahydroquinaldine
1.2.3.4-tetrahydro- quinaldine
1780-19-4 [RN]
217-226-2 [EINECS]
246-996-2 [EINECS]
25448-05-9 [RN]
2-Methyl-1,2,3,4-tetrahydrochinolin [German] [ACD/IUPAC Name]
2-Méthyl-1,2,3,4-tétrahydroquinoléine [French] [ACD/IUPAC Name]
2-Methyl-1,2,3,4-tetrahydroquinoline [ACD/IUPAC Name]
Quinoline, 1,2,3,4-tetrahydro-2-methyl- [ACD/Index Name]
More...

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

MFCD00023886 [DBID]
AI3-15932 [DBID]
NCIOpen2_000109 [DBID]
NSC 65607 [DBID]
NSC65607 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1373 (estimated with error: 83) NIST Spectra mainlib_232291, replib_289078, replib_365877

    • Retention Index (Linear):

      1406 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.325 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 250 C; End time: 10 min; Start time: 2 min; CAS no: 1780194; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Ames, J.M.; Defaye, A.B.; Bates, L., The effect of pH on the volatiles formed in an extruded starch-glucose-lysine model system, Food Chem., 58(4), 1997, 323-327.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 256.7±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: 113.3±14.4 °C
Index of Refraction: 1.522
Molar Refractivity: 46.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 60.83
ACD/KOC (pH 5.5): 592.85
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 87.63
ACD/KOC (pH 7.4): 854.04
Polar Surface Area: 12 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 152.3±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0202  (Modified Grain method)
    Subcooled liquid VP: 0.0336 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):  228.3
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  571.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.714E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -3.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4984
   Biowin2 (Non-Linear Model)     :   0.3985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6640  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4584  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1262
   Biowin6 (MITI Non-Linear Model):   0.0781
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1054
 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):  4.48 Pa (0.0336 mm Hg)
  Log Koa (Koawin est  ): 6.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.7E-007 
       Octanol/air (Koa) model:  1.57E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.42E-005 
       Mackay model           :  5.36E-005 
       Octanol/air (Koa) model:  0.000125 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.8917 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.669 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.89E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  373.6
      Log Koc:  2.572 

 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 = 1.585 (BCF = 38.42)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.58E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      199.7  hours   (8.32 days)
    Half-Life from Model Lake :       2280  hours   (95 days)

 Removal In Wastewater Treatment:
    Total removal:               5.63  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  percent
    Total to Air:                0.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.158           3.34         1000       
   Water     19.6            900          1000       
   Soil      79.8            1.8e+003     1000       
   Sediment  0.418           8.1e+003     0          
     Persistence Time: 1e+003 hr

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