ChemSpider 2D Image | 6,7,8-Trimethoxy-2-methyl-1,2,3,4-tetrahydro-4-isoquinolinol | C13H19NO4

6,7,8-Trimethoxy-2-methyl-1,2,3,4-tetrahydro-4-isoquinolinol

  • Molecular FormulaC13H19NO4
  • Average mass253.294 Da
  • Monoisotopic mass253.131409 Da
  • ChemSpider ID51110

More details:

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

4-Isoquinolinol, 1,2,3,4-tetrahydro-6,7,8-trimethoxy-2-methyl- [ACD/Index Name]
6,7,8-Trimethoxy-2-methyl-1,2,3,4-tetrahydro-4-isochinolinol [German] [ACD/IUPAC Name]
6,7,8-Triméthoxy-2-méthyl-1,2,3,4-tétrahydro-4-isoquinoléinol [French] [ACD/IUPAC Name]
6,7,8-Trimethoxy-2-methyl-1,2,3,4-tetrahydro-4-isoquinolinol [ACD/IUPAC Name]
6,7,8-trimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-ol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 379.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.2±3.0 kJ/mol
Flash Point: 183.4±27.9 °C
Index of Refraction: 1.544
Molar Refractivity: 68.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.25
ACD/LogD (pH 5.5): -0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.32
ACD/LogD (pH 7.4): 0.60
ACD/BCF (pH 7.4): 1.59
ACD/KOC (pH 7.4): 44.81
Polar Surface Area: 51 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 216.3±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) =  -0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-007  (Modified Grain method)
    Subcooled liquid VP: 2.66E-006 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):  2.644e+005
       log Kow used: -0.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48169 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.139E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.07  (KowWin est)
  Log Kaw used:  -12.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9762
   Biowin2 (Non-Linear Model)     :   0.9936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3702  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5551  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5847
   Biowin6 (MITI Non-Linear Model):   0.4795
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0799
 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):  0.000355 Pa (2.66E-006 mm Hg)
  Log Koa (Koawin est  ): 12.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00846 
       Octanol/air (Koa) model:  0.469 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.234 
       Mackay model           :  0.404 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 297.6155 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.876 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.319 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  106.4
      Log Koc:  2.027 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.549E+010  hours   (3.562E+009 days)
    Half-Life from Model Lake : 9.326E+011  hours   (3.886E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.04e-007       0.863        1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 980 hr

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