ChemSpider 2D Image | 7,8-Dimethoxy-3,4-dihydroisoquinoline | C11H13NO2

7,8-Dimethoxy-3,4-dihydroisoquinoline

  • Molecular FormulaC11H13NO2
  • Average mass191.226 Da
  • Monoisotopic mass191.094635 Da
  • ChemSpider ID137705

More details:

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

7,8-Dimethoxy-3,4-dihydroisochinolin [German] [ACD/IUPAC Name]
7,8-Diméthoxy-3,4-dihydroisoquinoléine [French] [ACD/IUPAC Name]
7,8-Dimethoxy-3,4-dihydroisoquinoline [ACD/IUPAC Name]
75877-72-4 [RN]
Isoquinoline, 3,4-dihydro-7,8-dimethoxy- [ACD/Index Name]
3,4-Dihydro-7,8-dimethoxyisoquinoline
7,8-Dmdhi
MFCD06249030

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

AE-508/36400015 [DBID]
ZINC04127756 [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: 332.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.3±3.0 kJ/mol
Flash Point: 126.6±20.4 °C
Index of Refraction: 1.549
Molar Refractivity: 53.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.63
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 17.62
ACD/KOC (pH 5.5): 248.36
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 23.95
ACD/KOC (pH 7.4): 337.62
Polar Surface Area: 31 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 35.9±7.0 dyne/cm
Molar Volume: 168.6±7.0 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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00126  (Modified Grain method)
    Subcooled liquid VP: 0.00381 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):  138
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.67E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.297E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -4.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9750
   Biowin2 (Non-Linear Model)     :   0.9954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5855  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6575  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5052
   Biowin6 (MITI Non-Linear Model):   0.5754
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6334
 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):  0.508 Pa (0.00381 mm Hg)
  Log Koa (Koawin est  ): 7.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.91E-006 
       Octanol/air (Koa) model:  8.59E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000213 
       Mackay model           :  0.000472 
       Octanol/air (Koa) model:  0.000687 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.5180 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.086 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000343 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  970.1
      Log Koc:  2.987 

 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 = 1.595 (BCF = 39.36)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  6.67E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1215  hours   (50.64 days)
    Half-Life from Model Lake : 1.337E+004  hours   (557.2 days)

 Removal In Wastewater Treatment:
    Total removal:               5.56  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.183           4.17         1000       
   Water     19.5            900          1000       
   Soil      79.8            1.8e+003     1000       
   Sediment  0.426           8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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