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ChemSpider 2D Image | 6-Methoxy-1,2,3,4-tetrahydroisochinolin | C10H13NO

6-Methoxy-1,2,3,4-tetrahydroisochinolin

  • Molecular FormulaC10H13NO
  • Average mass163.216 Da
  • Monoisotopic mass163.099716 Da
  • ChemSpider ID36002

More details:






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

6-Methoxy-1,2,3,4-tetrahydroisochinolin [ACD/IUPAC Name]
6-Methoxy-1,2,3,4-tetrahydroisochinolin [German] [ACD/IUPAC Name]
6-Méthoxy-1,2,3,4-tétrahydroisoquinoléine [French] [ACD/IUPAC Name]
6-METHOXY-1,2,3,4-TETRAHYDRO-ISOQUINOLINE
methyl 1,2,3,4-tetrahydro-6-isoquinolinyl ether
[42923-77-3]
42923-77-3 [RN]
57196-62-0 [RN]
6-Methoxy-1,2,3,4-tetrahydroisoquinoline [ACD/IUPAC Name]
6-Methoxy-1,2,3,4-Tetrahydroisoquinoline (en)
More...

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

MFCD01717129 [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White Powder Novochemy [NC-01357]
    • Safety:

      20/21/36/37/39 Novochemy [NC-01357]
      36/37/38 Novochemy [NC-01357]
      GHS07; GHS09 Novochemy [NC-01357]
      H304; H332; H403 Novochemy [NC-01357]
      IRRITANT Matrix Scientific 053802
      Irritant/Keep Cold SynQuest 4H07-1-21
      P332+P313; P305+P351+P338 Novochemy [NC-01357]
      R52/53 Novochemy [NC-01357]
      Warning Novochemy [NC-01357]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 283.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.3±3.0 kJ/mol
Flash Point: 109.2±16.8 °C
Index of Refraction: 1.532
Molar Refractivity: 48.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.32
ACD/LogD (pH 5.5): -1.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 21 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 36.0±3.0 dyne/cm
Molar Volume: 156.3±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00666  (Modified Grain method)
    Subcooled liquid VP: 0.0144 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):  3.845e+004
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3491e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.720E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -4.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4763
   Biowin2 (Non-Linear Model)     :   0.1640
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8542  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6458  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3395
   Biowin6 (MITI Non-Linear Model):   0.1464
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0959
 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):  1.92 Pa (0.0144 mm Hg)
  Log Koa (Koawin est  ): 5.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E-006 
       Octanol/air (Koa) model:  1.55E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.64E-005 
       Mackay model           :  0.000125 
       Octanol/air (Koa) model:  1.24E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 342.2811 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.499 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    11.443750 E-17 cm3/molecule-sec
      Half-Life =     0.100 Days (at 7E11 mol/cm3)
      Half-Life =      2.403 Hrs
   Fraction sorbed to airborne particulates (phi): 9.07E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  107.1
      Log Koc:  2.030 

 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 = 0.421 (BCF = 2.638)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      669.2  hours   (27.88 days)
    Half-Life from Model Lake :       7407  hours   (308.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0778          0.572        1000       
   Water     39.3            360          1000       
   Soil      60.5            720          1000       
   Sediment  0.0915          3.24e+003    0          
     Persistence Time: 373 hr




                    

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