ChemSpider 2D Image | 1,2,3,4-Tetrahydro-6-isoquinolinecarboxylic acid | C10H11NO2

1,2,3,4-Tetrahydro-6-isoquinolinecarboxylic acid

  • Molecular FormulaC10H11NO2
  • Average mass177.200 Da
  • Monoisotopic mass177.078979 Da
  • ChemSpider ID10636045

More details:






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

1,2,3,4-Tetrahydro-6-isochinolincarbonsäure [German] [ACD/IUPAC Name]
1,2,3,4-Tetrahydro-6-isoquinolinecarboxylic acid [ACD/IUPAC Name]
1,2,3,4-Tetrahydroisoquinoline-6-carboxylic acid
6-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro- [ACD/Index Name]
933752-32-0 [RN]
Acide 1,2,3,4-tétrahydro-6-isoquinoléinecarboxylique [French] [ACD/IUPAC Name]
MFCD09027511 [MDL number]
[933752-32-0] [RN]
1,2,3,4-tetrahydroisoquinolin-2-ium-6-carboxylate
1,2,3,4-Tetrahydro-isoquinoline-6-carboxylic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 359.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 63.9±3.0 kJ/mol
    Flash Point: 171.4±27.9 °C
    Index of Refraction: 1.587
    Molar Refractivity: 48.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.08
    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): -0.63
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 49 Å2
    Polarizability: 19.3±0.5 10-24cm3
    Surface Tension: 51.7±3.0 dyne/cm
    Molar Volume: 144.8±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) =  1.63
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  340.32  (Adapted Stein & Brown method)
        Melting Pt (deg C):  121.05  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.49E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000224 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):  2309
           log Kow used: 1.63 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  11755 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.32E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.514E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.63  (KowWin est)
      Log Kaw used:  -9.268  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.898
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0485
       Biowin2 (Non-Linear Model)     :   0.9901
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8450  (weeks       )
       Biowin4 (Primary Survey Model) :   3.5746  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5282
       Biowin6 (MITI Non-Linear Model):   0.4795
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7435
     Ready Biodegradability Prediction:   YES
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  0.0299 Pa (0.000224 mm Hg)
      Log Koa (Koawin est  ): 10.898
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0001 
           Octanol/air (Koa) model:  0.0194 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00362 
           Mackay model           :  0.00797 
           Octanol/air (Koa) model:  0.608 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  86.2247 E-12 cm3/molecule-sec
          Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.489 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00579 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  90.83
          Log Koc:  1.958 
    
     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: 1.63 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.32E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.904E+007  hours   (2.46E+006 days)
        Half-Life from Model Lake : 6.441E+008  hours   (2.684E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.02  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.92  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       0.000271        2.98         1000       
       Water     27.4            360          1000       
       Soil      72.5            720          1000       
       Sediment  0.0703          3.24e+003    0          
         Persistence Time: 666 hr
    
    
    
    
                        

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