ChemSpider 2D Image | 4-Methyl-1,2,3,4-tetrahydroisoquinoline | C10H13N

4-Methyl-1,2,3,4-tetrahydroisoquinoline

  • Molecular FormulaC10H13N
  • Average mass147.217 Da
  • Monoisotopic mass147.104797 Da
  • ChemSpider ID12956478

More details:






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

110841-71-9 [RN]
4-Methyl-1,2,3,4-tetrahydroisochinolin [German] [ACD/IUPAC Name]
4-Méthyl-1,2,3,4-tétrahydroisoquinoléine [French] [ACD/IUPAC Name]
4-Methyl-1,2,3,4-tetrahydroisoquinoline [ACD/IUPAC Name]
Isoquinoline, 1,2,3,4-tetrahydro-4-methyl- [ACD/Index Name]
[110841-71-9] [RN]
[110851-65-5] [RN]
1,2,3,4-tetrahydro-4-methylisoquinoline
110851-65-5 [RN]
350508-38-2 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.0±0.1 g/cm3
    Boiling Point: 239.3±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.6±3.0 kJ/mol
    Flash Point: 100.0±14.2 °C
    Index of Refraction: 1.522
    Molar Refractivity: 46.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.90
    ACD/LogD (pH 5.5): -0.99
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.16
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.85
    Polar Surface Area: 12 Å2
    Polarizability: 18.4±0.5 10-24cm3
    Surface Tension: 33.2±3.0 dyne/cm
    Molar Volume: 152.3±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) =  2.17
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  245.45  (Adapted Stein & Brown method)
        Melting Pt (deg C):  49.00  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.0202  (Modified Grain method)
        Subcooled liquid VP: 0.0336 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):  1.125e+004
           log Kow used: 2.17 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  4150.2 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.67E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.478E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.17  (KowWin est)
      Log Kaw used:  -4.450  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.620
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8860
       Biowin2 (Non-Linear Model)     :   0.9312
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8234  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6101  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2950
       Biowin6 (MITI Non-Linear Model):   0.2433
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3434
     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):  4.48 Pa (0.0336 mm Hg)
      Log Koa (Koawin est  ): 6.620
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.7E-007 
           Octanol/air (Koa) model:  1.02E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  2.42E-005 
           Mackay model           :  5.36E-005 
           Octanol/air (Koa) model:  8.19E-005 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  90.7541 E-12 cm3/molecule-sec
          Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.414 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 3.89E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1715
          Log Koc:  3.234 
    
     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 = 0.967 (BCF = 9.271)
           log Kow used: 2.17 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.67E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      820.6  hours   (34.19 days)
        Half-Life from Model Lake :       9054  hours   (377.2 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.48  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.34  percent
        Total to Air:                0.05  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.31            2.83         1000       
       Water     30              360          1000       
       Soil      69.5            720          1000       
       Sediment  0.13            3.24e+003    0          
         Persistence Time: 428 hr
    
    
    
    
                        

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