ChemSpider 2D Image | 6,7-Dimethoxy-1-methylisoquinoline | C12H13NO2

6,7-Dimethoxy-1-methylisoquinoline

  • Molecular FormulaC12H13NO2
  • Average mass203.237 Da
  • Monoisotopic mass203.094635 Da
  • ChemSpider ID19514

More details:

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

4594-02-9 [RN]
6,7-Dimethoxy-1-methylisochinolin [German] [ACD/IUPAC Name]
6,7-Diméthoxy-1-méthylisoquinoléine [French] [ACD/IUPAC Name]
6,7-Dimethoxy-1-methylisoquinoline [ACD/IUPAC Name]
Isoquinoline, 6,7-dimethoxy-1-methyl- [ACD/Index Name]
4722-12-7 [RN]
5-21-05-00151 [Beilstein]
6,7-DIMETHOXY-1-METHYL-ISOQUINOLINE
6,7-Dimethoxy-1-methylisoquinoline, 9CI
AC1L2GV9
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0148112 [DBID]
NSC10080 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 326.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.6±3.0 kJ/mol
Flash Point: 119.6±16.8 °C
Index of Refraction: 1.581
Molar Refractivity: 60.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.41
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 20.47
ACD/KOC (pH 7.4): 270.24
Polar Surface Area: 31 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 181.1±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000138  (Modified Grain method)
    Subcooled liquid VP: 0.000675 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):  427
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  744.17 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-009  atm-m3/mole
   Group Method:   3.79E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.643E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -6.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9693
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5589  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6402  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5731
   Biowin6 (MITI Non-Linear Model):   0.5325
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2795
 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):  0.09 Pa (0.000675 mm Hg)
  Log Koa (Koawin est  ): 9.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.33E-005 
       Octanol/air (Koa) model:  0.000483 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0012 
       Mackay model           :  0.00266 
       Octanol/air (Koa) model:  0.0372 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.8556 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.874 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00193 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1571
      Log Koc:  3.196 

 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 = 1.098 (BCF = 12.53)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2204  hours   (91.82 days)
    Half-Life from Model Lake : 2.416E+004  hours   (1007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.72  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0935          1.75         1000       
   Water     25.4            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  0.155           8.1e+003     0          
     Persistence Time: 896 hr

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