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, version: 14.00

    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

    Click to predict properties on the Chemicalize site


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