ChemSpider 2D Image | 2-Benzyl-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline | C19H23NO2

2-Benzyl-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline

  • Molecular FormulaC19H23NO2
  • Average mass297.391 Da
  • Monoisotopic mass297.172882 Da
  • ChemSpider ID27743

More details:






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

2-Benzyl-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisochinolin [German] [ACD/IUPAC Name]
2-Benzyl-6,7-diméthoxy-1-méthyl-1,2,3,4-tétrahydroisoquinoléine [French] [ACD/IUPAC Name]
2-Benzyl-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline [ACD/IUPAC Name]
Isoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-1-methyl-2-(phenylmethyl)- [ACD/Index Name]
19902-16-0 [RN]
1-Methyl-2-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
5-21-04-00502 [Beilstein]
Benzylsalsolidine
N-Benzyl salsolidine
N-Benzylsalsolidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1543126 [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: 403.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 129.4±17.3 °C
Index of Refraction: 1.566
Molar Refractivity: 89.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 12.73
ACD/KOC (pH 5.5): 68.45
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 413.86
ACD/KOC (pH 7.4): 2225.70
Polar Surface Area: 22 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 273.6±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.08E-007  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  84.65
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1927 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.38E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.735E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -7.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8473
   Biowin2 (Non-Linear Model)     :   0.9688
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1181  (months      )
   Biowin4 (Primary Survey Model) :   3.2213  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0903
   Biowin6 (MITI Non-Linear Model):   0.0429
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7873
 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):  0.00168 Pa (1.26E-005 mm Hg)
  Log Koa (Koawin est  ): 11.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00179 
       Octanol/air (Koa) model:  0.06 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0606 
       Mackay model           :  0.125 
       Octanol/air (Koa) model:  0.828 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.8537 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.769 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.642E+004
      Log Koc:  4.667 

 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 = 2.171 (BCF = 148.4)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  5.38E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.877E+006  hours   (7.82E+004 days)
    Half-Life from Model Lake : 2.047E+007  hours   (8.531E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       0.00259         1.54         1000       
   Water     9.14            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.4             1.3e+004     0          
     Persistence Time: 2.75e+003 hr




                    

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