ChemSpider 2D Image | Pinoline | C12H14N2O

Pinoline

  • Molecular FormulaC12H14N2O
  • Average mass202.252 Da
  • Monoisotopic mass202.110611 Da
  • ChemSpider ID1797

More details:






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

1H-Pyrido[3,4-b]indole, 2,3,4,9-tetrahydro-6-methoxy- [ACD/Index Name]
6-Methoxy-1,2,3,4-tetrahydro-β-carboline
6-methoxy-2,3,4,9-tetrahydro-1h-b-carboline
6-Methoxy-2,3,4,9-tetrahydro-1H-β-carbolin [German] [ACD/IUPAC Name]
6-Methoxy-2,3,4,9-tetrahydro-1H-β-carboline [ACD/IUPAC Name]
6-Méthoxy-2,3,4,9-tétrahydro-1H-β-carboline [French] [ACD/IUPAC Name]
Pinoline [Wiki]
[20315-68-8]
1H-Pyrido(3,4-b)indole, 2,3,4,9-tetrahydro-6-methoxy-
1H-Pyrido[3,4-b]indole,2,3,4,9-tetrahydro-6-methoxy-
More...

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

291552_ALDRICH [DBID]
BRN 0172873 [DBID]
CCRIS 4693 [DBID]
EU-0034440 [DBID]
EU-0100002 [DBID]
Lopac-291552 [DBID]
MFCD00012071 [DBID]
NCGC00014996-01 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-10377]
    • Safety:

      20/21/22 Novochemy [NC-10377]
      20/21/36/37/39 Novochemy [NC-10377]
      GHS07; GHS09 Novochemy [NC-10377]
      H332; H403 Novochemy [NC-10377]
      IRRITANT Matrix Scientific 040268
      P309+P311; P211; P242 Novochemy [NC-10377]
      R52/53 Novochemy [NC-10377]
      Warning Novochemy [NC-10377]
    • Chemical Class:

      alkaloid Microsource [02300324]
    • Drug Status:

      experimental Microsource [02300324]
    • Compound Source:

      Alkaloid from Desmodium pulchellum (Leguminosae) Zerenex Molecular [ZBioX-0187]
      derivative Plectocomiopis spp Microsource [02300324]
    • Bio Activity:

      Antiparkinsonic Zerenex Molecular [ZBioX-0187]
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point: 388.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.8±3.0 kJ/mol
Flash Point: 188.8±26.5 °C
Index of Refraction: 1.639
Molar Refractivity: 60.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.25
ACD/LogD (pH 5.5): -1.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 168.7±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.91E-006  (Modified Grain method)
    Subcooled liquid VP: 5.97E-005 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):  2.763e+004
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2478.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.36E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.729E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -9.585  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9917
   Biowin2 (Non-Linear Model)     :   0.9832
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6437  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6078  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2723
   Biowin6 (MITI Non-Linear Model):   0.1292
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5764
 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):  0.00796 Pa (5.97E-005 mm Hg)
  Log Koa (Koawin est  ): 10.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000377 
       Octanol/air (Koa) model:  0.0237 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0134 
       Mackay model           :  0.0293 
       Octanol/air (Koa) model:  0.655 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 284.3486 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.083 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0213 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4537
      Log Koc:  3.657 

 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 = 0.378 (BCF = 2.39)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  6.36E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.309E+008  hours   (5.455E+006 days)
    Half-Life from Model Lake : 1.428E+009  hours   (5.951E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       7.62e-005       0.903        1000       
   Water     34.8            900          1000       
   Soil      65.1            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.15e+003 hr




                    

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