ChemSpider 2D Image | (6,7-Dimethoxy-1,2,3,4-tetrahydro-1-isoquinolinyl)acetonitrile | C13H16N2O2

(6,7-Dimethoxy-1,2,3,4-tetrahydro-1-isoquinolinyl)acetonitrile

  • Molecular FormulaC13H16N2O2
  • Average mass232.278 Da
  • Monoisotopic mass232.121185 Da
  • ChemSpider ID2007183

More details:






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

(6,7-Dimethoxy-1,2,3,4-tetrahydro-1-isochinolinyl)acetonitril [German] [ACD/IUPAC Name]
(6,7-Diméthoxy-1,2,3,4-tétrahydro-1-isoquinoléinyl)acétonitrile [French] [ACD/IUPAC Name]
(6,7-Dimethoxy-1,2,3,4-tetrahydro-1-isoquinolinyl)acetonitrile [ACD/IUPAC Name]
(6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetonitrile
(6,7-Dimethoxy-1,2,3,4-tetrahydro-isoquinolin-1-yl)-acetonitrile
1-Isoquinolineacetonitrile, 1,2,3,4-tetrahydro-6,7-dimethoxy- [ACD/Index Name]
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetonitrile
52244-06-1 [RN]
MFCD00800509 [MDL number]
(6,7-Dimethoxy-1,2,3,4-tetrahydro-isoquinolin-1-yl)acetonitrile
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 410.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.3±3.0 kJ/mol
    Flash Point: 202.3±28.7 °C
    Index of Refraction: 1.521
    Molar Refractivity: 64.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.53
    ACD/LogD (pH 5.5): -1.09
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.60
    ACD/BCF (pH 7.4): 1.26
    ACD/KOC (pH 7.4): 29.32
    Polar Surface Area: 54 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 40.2±3.0 dyne/cm
    Molar Volume: 211.3±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) =  0.83
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  371.73  (Adapted Stein & Brown method)
        Melting Pt (deg C):  133.91  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.23E-006  (Modified Grain method)
        Subcooled liquid VP: 4E-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):  3.187e+004
           log Kow used: 0.83 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  5648.6 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.26E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.098E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.83  (KowWin est)
      Log Kaw used:  -10.288  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.118
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.4163
       Biowin2 (Non-Linear Model)     :   1.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4368  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5764  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5374
       Biowin6 (MITI Non-Linear Model):   0.3770
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.8367
     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):  0.00533 Pa (4E-005 mm Hg)
      Log Koa (Koawin est  ): 11.118
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000563 
           Octanol/air (Koa) model:  0.0322 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0199 
           Mackay model           :  0.0431 
           Octanol/air (Koa) model:  0.72 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  71.4965 E-12 cm3/molecule-sec
          Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.795 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0315 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  599
          Log Koc:  2.777 
    
     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: 0.83 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.26E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.082E+008  hours   (2.951E+007 days)
        Half-Life from Model Lake : 7.726E+009  hours   (3.219E+008 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       1.71e-005       3.59         1000       
       Water     42.3            900          1000       
       Soil      57.6            1.8e+003     1000       
       Sediment  0.0867          8.1e+003     0          
         Persistence Time: 1.03e+003 hr
    
    
    
    
                        

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