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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
    
    
    
    
                        

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