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ChemSpider 2D Image | rac-Pellotine | C13H19NO3

rac-Pellotine

  • Molecular FormulaC13H19NO3
  • Average mass237.295 Da
  • Monoisotopic mass237.136490 Da
  • ChemSpider ID59165

More details:






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

rac-Pellotine
6,7-Dimethoxy-1,2-dimethyl-1,2,3,4-tetrahydro-8-isochinolinol [German] [ACD/IUPAC Name]
6,7-Diméthoxy-1,2-diméthyl-1,2,3,4-tétrahydro-8-isoquinoléinol [French] [ACD/IUPAC Name]
6,7-Dimethoxy-1,2-dimethyl-1,2,3,4-tetrahydro-8-isoquinolinol [ACD/IUPAC Name]
8-Isoquinolinol, 1,2,3,4-tetrahydro-6,7-dimethoxy-1,2-dimethyl- [ACD/Index Name]
N-methylanhalonidine
Pellotine [Wiki]
Peyotline
1,2,3,4-Tetrahydro-6,7-dimethoxy-1,2-dimethyl-8-isoquinolinol
7RW0YY488A
More...
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1800 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 83147; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      1825 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 83147; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      1824 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; CAS no: 83147; Active phase: SE-30; Substrate: Gas Chrom P and Chromosorb W; Data type: Normal alkane RI; Authors: Lundstrom, J.; Agurell, S., Gas chromatography of peyote alkaloids. A new peyote alkaloid, J. Chromatogr., 36, 1968, 105-108.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 302.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.5±3.0 kJ/mol
Flash Point: 136.9±27.9 °C
Index of Refraction: 1.536
Molar Refractivity: 66.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): -0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.27
ACD/LogD (pH 7.4): 1.11
ACD/BCF (pH 7.4): 3.14
ACD/KOC (pH 7.4): 57.12
Polar Surface Area: 42 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 213.7±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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.42E-006  (Modified Grain method)
    MP  (exp database):  111.5 deg C
    Subcooled liquid VP: 5.27E-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):  2.261e+004
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13542 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.93E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.025E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -10.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8636
   Biowin2 (Non-Linear Model)     :   0.9677
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2853  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3428  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3402
   Biowin6 (MITI Non-Linear Model):   0.1887
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4244
 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):  0.00703 Pa (5.27E-005 mm Hg)
  Log Koa (Koawin est  ): 11.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000427 
       Octanol/air (Koa) model:  0.169 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0152 
       Mackay model           :  0.033 
       Octanol/air (Koa) model:  0.931 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 299.1061 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.747 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0241 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1859
      Log Koc:  3.269 

 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 = 0.290 (BCF = 1.948)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  6.93E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.301E+009  hours   (5.423E+007 days)
    Half-Life from Model Lake :  1.42E+010  hours   (5.916E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       8.54e-006       0.858        1000       
   Water     36.7            900          1000       
   Soil      63.3            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.12e+003 hr




                    

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