ChemSpider 2D Image | 1,2,3,4-Tetrahydro-7-methoxy-2-methyl-8-isoquinolinol | C11H15NO2

1,2,3,4-Tetrahydro-7-methoxy-2-methyl-8-isoquinolinol

  • Molecular FormulaC11H15NO2
  • Average mass193.242 Da
  • Monoisotopic mass193.110275 Da
  • ChemSpider ID2033420

More details:

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

1,2,3,4-Tetrahydro-7-methoxy-2-methyl-8-isoquinolinol
28026-17-7 [RN]
7-Methoxy-2-methyl-1,2,3,4-tetrahydro-8-isochinolinol [German] [ACD/IUPAC Name]
7-Méthoxy-2-méthyl-1,2,3,4-tétrahydro-8-isoquinoléinol [French] [ACD/IUPAC Name]
7-Methoxy-2-methyl-1,2,3,4-tetrahydro-8-isoquinolinol [ACD/IUPAC Name]
8-Isoquinolinol, 1,2,3,4-tetrahydro-7-methoxy-2-methyl- [ACD/Index Name]
7-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-8-ol
7-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-8-ol (en)
7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-8-ol
8-ISOQUINOLINOL,1,2,3,4-TETRAHYDRO-7-METHOXY-2-METHYL-
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 306.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.9±3.0 kJ/mol
    Flash Point: 139.2±27.9 °C
    Index of Refraction: 1.565
    Molar Refractivity: 55.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.04
    ACD/LogD (pH 5.5): -0.86
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.84
    ACD/BCF (pH 7.4): 1.70
    ACD/KOC (pH 7.4): 31.38
    Polar Surface Area: 33 Å2
    Polarizability: 21.9±0.5 10-24cm3
    Surface Tension: 42.2±3.0 dyne/cm
    Molar Volume: 169.7±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) =  0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.28E-006  (Modified Grain method)
    Subcooled liquid VP: 3.38E-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):  1.017e+004
       log Kow used: 0.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89452 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.13E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.570E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.78  (KowWin est)
  Log Kaw used:  -7.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2617
   Biowin2 (Non-Linear Model)     :   0.0138
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6686  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4006  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2874
   Biowin6 (MITI Non-Linear Model):   0.1006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0295
 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):  0.00451 Pa (3.38E-005 mm Hg)
  Log Koa (Koawin est  ): 8.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000666 
       Octanol/air (Koa) model:  5.07E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0235 
       Mackay model           :  0.0506 
       Octanol/air (Koa) model:  0.00404 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 382.3774 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.140 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   410.844971 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      4.017 Min
   Fraction sorbed to airborne particulates (phi): 0.037 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.78 (estimated)

 Volatilization from Water:
    Henry LC:  7.13E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.142E+006  hours   (4.756E+004 days)
    Half-Life from Model Lake : 1.245E+007  hours   (5.189E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00319         0.0609       1000       
   Water     47.7            900          1000       
   Soil      52.2            1.8e+003     1000       
   Sediment  0.097           8.1e+003     0          
     Persistence Time: 710 hr

    Click to predict properties on the Chemicalize site


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