ChemSpider 2D Image | Anhalinine | C12H17NO3

Anhalinine

  • Molecular FormulaC12H17NO3
  • Average mass223.268 Da
  • Monoisotopic mass223.120850 Da
  • ChemSpider ID167242

More details:






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

6,7,8-Trimethoxy-1,2,3,4-tetrahydroisochinolin [German] [ACD/IUPAC Name]
6,7,8-Triméthoxy-1,2,3,4-tétrahydroisoquinoléine [French] [ACD/IUPAC Name]
6,7,8-Trimethoxy-1,2,3,4-tetrahydroisoquinoline [ACD/IUPAC Name]
Anhalinine [Wiki]
Isoquinoline, 1,2,3,4-tetrahydro-6,7,8-trimethoxy- [ACD/Index Name]
1,2,3,4-Tetrahydroquinoline, 6,7,8-trimethoxy-
642-30-8 [RN]
73058-52-3 [RN]
  • Gas Chromatography
    • Retention Index (Kovats):

      1879 (estimated with error: 89) NIST Spectra mainlib_116088
    • Retention Index (Normal Alkane):

      1792.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; CAS no: 642308; 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: 357.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.3±3.0 kJ/mol
Flash Point: 143.9±17.3 °C
Index of Refraction: 1.517
Molar Refractivity: 61.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.84
ACD/LogD (pH 5.5): -1.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.95
Polar Surface Area: 40 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 34.8±3.0 dyne/cm
Molar Volume: 204.3±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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.88E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000434 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):  2.836e+004
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2166.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.091E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -8.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2455
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4810  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7317  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5847
   Biowin6 (MITI Non-Linear Model):   0.4823
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9641
 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):  0.0579 Pa (0.000434 mm Hg)
  Log Koa (Koawin est  ): 9.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.18E-005 
       Octanol/air (Koa) model:  0.000809 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00187 
       Mackay model           :  0.00413 
       Octanol/air (Koa) model:  0.0608 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 286.0078 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.926 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.003 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1749
      Log Koc:  3.243 

 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 = 0.269 (BCF = 1.858)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.48E+006  hours   (2.7E+005 days)
    Half-Life from Model Lake : 7.069E+007  hours   (2.946E+006 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       0.00162         0.898        1000       
   Water     37.3            900          1000       
   Soil      62.6            1.8e+003     1000       
   Sediment  0.0847          8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

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