ChemSpider 2D Image | 8-Methyl-1,2,3,4-tetrahydroquinoline | C10H13N

8-Methyl-1,2,3,4-tetrahydroquinoline

  • Molecular FormulaC10H13N
  • Average mass147.217 Da
  • Monoisotopic mass147.104797 Da
  • ChemSpider ID2054573

More details:






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

8-Methyl-1,2,3,4-tetrahydrochinolin [German] [ACD/IUPAC Name]
8-Méthyl-1,2,3,4-tétrahydroquinoléine [French] [ACD/IUPAC Name]
8-Methyl-1,2,3,4-tetrahydroquinoline [ACD/IUPAC Name]
MFCD00218100 [MDL number]
Quinoline, 1,2,3,4-tetrahydro-8-methyl- [ACD/Index Name]
[52601-70-4]
52601-70-4 [RN]
'52601-70-4
8-methyl-1,2,3,4-tetrahydroquinolin
8-methyl-1,2,3,4-tetrahydro-quinoline
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-13430]
    • Safety:

      20/21/22 Novochemy [NC-13430]
      20/21/36/37/39 Novochemy [NC-13430]
      GHS07; GHS09 Novochemy [NC-13430]
      H332; H403 Novochemy [NC-13430]
      Irritant/Air Sensitive/Store under Argon SynQuest 3H31-1-53, 82532
      P332+P313; P305+P351+P338 Novochemy [NC-13430]
      Warning Novochemy [NC-13430]
      Xn Novochemy [NC-13430]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 257.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.5±3.0 kJ/mol
Flash Point: 113.8±18.6 °C
Index of Refraction: 1.540
Molar Refractivity: 46.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 28.67
ACD/KOC (pH 5.5): 355.28
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 37.70
ACD/KOC (pH 7.4): 467.18
Polar Surface Area: 12 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 36.0±3.0 dyne/cm
Molar Volume: 148.6±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  250.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0132  (Modified Grain method)
    Subcooled liquid VP: 0.0259 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):  176.9
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  563.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.445E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -3.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5530
   Biowin2 (Non-Linear Model)     :   0.5412
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5892  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3899  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1663
   Biowin6 (MITI Non-Linear Model):   0.1262
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4616
 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):  3.45 Pa (0.0259 mm Hg)
  Log Koa (Koawin est  ): 7.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.69E-007 
       Octanol/air (Koa) model:  2.54E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.14E-005 
       Mackay model           :  6.95E-005 
       Octanol/air (Koa) model:  0.000203 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.0908 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.665 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.04E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  381.4
      Log Koc:  2.581 

 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 = 1.684 (BCF = 48.35)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      239.6  hours   (9.984 days)
    Half-Life from Model Lake :       2716  hours   (113.2 days)

 Removal In Wastewater Treatment:
    Total removal:               6.79  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.153           3.33         1000       
   Water     19.1            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  0.544           8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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