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ChemSpider 2D Image | 1,2,3,4-Tetrahydro-1-isoquinolinylacetic acid | C11H13NO2

1,2,3,4-Tetrahydro-1-isoquinolinylacetic acid

  • Molecular FormulaC11H13NO2
  • Average mass191.226 Da
  • Monoisotopic mass191.094635 Da
  • ChemSpider ID2015459

More details:

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

(1,2,3,4-TETRAHYDRO-ISOQUINOLIN-1-YL)-ACETIC ACID
(1,2,3,4-Tetrahydroisoquinoline-1-yl)acetic acid
1,2,3,4-Tetrahydro-1-isochinolinylessigsäure [German] [ACD/IUPAC Name]
1,2,3,4-Tetrahydro-1-isoquinolinylacetic acid [ACD/IUPAC Name]
1,2,3,4-tetrahydroisoquinolin-1-ylacetic acid
105400-81-5 [RN]
1-Isoquinolineacetic acid, 1,2,3,4-tetrahydro- [ACD/Index Name]
2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid
Acide 1,2,3,4-tétrahydro-1-isoquinoléinylacétique [French] [ACD/IUPAC Name]
MFCD00215024 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/25030001 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 386.8±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 67.1±3.0 kJ/mol
    Flash Point: 187.7±22.3 °C
    Index of Refraction: 1.553
    Molar Refractivity: 52.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.95
    ACD/LogD (pH 5.5): -1.13
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.13
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 49 Å2
    Polarizability: 20.9±0.5 10-24cm3
    Surface Tension: 47.7±3.0 dyne/cm
    Molar Volume: 164.5±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) =  -1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-009  (Modified Grain method)
    Subcooled liquid VP: 2E-006 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):  1.368e+004
       log Kow used: -1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49738 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 :   6.45E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.513E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.78  (KowWin est)
  Log Kaw used:  -9.579  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9377
   Biowin2 (Non-Linear Model)     :   0.9323
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0908  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9322  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3942
   Biowin6 (MITI Non-Linear Model):   0.2972
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6357
 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):  0.000267 Pa (2E-006 mm Hg)
  Log Koa (Koawin est  ): 7.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  1.55E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.289 
       Mackay model           :  0.474 
       Octanol/air (Koa) model:  0.00123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.2365 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.231 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.381 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  167.5
      Log Koc:  2.224 

 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: -1.78 (estimated)

 Volatilization from Water:
    Henry LC:  6.45E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.255E+008  hours   (5.23E+006 days)
    Half-Life from Model Lake : 1.369E+009  hours   (5.706E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.000301        2.46         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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