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ChemSpider 2D Image | 4,4-Dimethyl-1,2,3,4-tetrahydroisoquinoline | C11H15N

4,4-Dimethyl-1,2,3,4-tetrahydroisoquinoline

  • Molecular FormulaC11H15N
  • Average mass161.243 Da
  • Monoisotopic mass161.120453 Da
  • ChemSpider ID166828

More details:






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

4,4-Dimethyl-1,2,3,4-tetrahydroisochinolin [German] [ACD/IUPAC Name]
4,4-Diméthyl-1,2,3,4-tétrahydroisoquinoléine [French] [ACD/IUPAC Name]
4,4-Dimethyl-1,2,3,4-tetrahydroisoquinoline [ACD/IUPAC Name]
78592-91-3 [RN]
Isoquinoline, 1,2,3,4-tetrahydro-4,4-dimethyl- [ACD/Index Name]
[78592-91-3] [RN]
1,2,3,4-tetrahydro-4,4-dimethylisoquinoline
4,4-Dimethyl-1,2,3,4-tetrahydro-isoquinoline
4,4-dimethyl-2,3-dihydro-1H-isoquinoline
4WT
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 0.9±0.1 g/cm3
    Boiling Point: 237.9±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.5±3.0 kJ/mol
    Flash Point: 96.2±14.2 °C
    Index of Refraction: 1.510
    Molar Refractivity: 51.1±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.44
    ACD/LogD (pH 5.5): -0.64
    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): 2.68
    Polar Surface Area: 12 Å2
    Polarizability: 20.3±0.5 10-24cm3
    Surface Tension: 33.1±3.0 dyne/cm
    Molar Volume: 170.7±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) =  2.62
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  253.72  (Adapted Stein & Brown method)
        Melting Pt (deg C):  56.58  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.0112  (Modified Grain method)
        Subcooled liquid VP: 0.022 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):  3993
           log Kow used: 2.62 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1938.6 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.15E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.951E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.62  (KowWin est)
      Log Kaw used:  -4.328  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.948
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6407
       Biowin2 (Non-Linear Model)     :   0.5264
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6552  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5049  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3311
       Biowin6 (MITI Non-Linear Model):   0.2004
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0109
     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):  2.93 Pa (0.022 mm Hg)
      Log Koa (Koawin est  ): 6.948
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.02E-006 
           Octanol/air (Koa) model:  2.18E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  3.69E-005 
           Mackay model           :  8.18E-005 
           Octanol/air (Koa) model:  0.000174 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  88.5173 E-12 cm3/molecule-sec
          Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.450 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 5.94E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2547
          Log Koc:  3.406 
    
     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 = 1.316 (BCF = 20.72)
           log Kow used: 2.62 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.15E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      647.8  hours   (26.99 days)
        Half-Life from Model Lake :       7173  hours   (298.9 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.55  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     3.38  percent
        Total to Air:                0.06  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.143           2.9          1000       
       Water     22.1            900          1000       
       Soil      77.5            1.8e+003     1000       
       Sediment  0.227           8.1e+003     0          
         Persistence Time: 956 hr
    
    
    
    
                        

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