ChemSpider 2D Image | 1-Oxo-2-phenyl-1,2-dihydro-4-isoquinolinecarboxylic acid | C16H11NO3

1-Oxo-2-phenyl-1,2-dihydro-4-isoquinolinecarboxylic acid

  • Molecular FormulaC16H11NO3
  • Average mass265.263 Da
  • Monoisotopic mass265.073883 Da
  • ChemSpider ID1228551

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

1-Oxo-2-phenyl-1,2-dihydro-4-isochinolincarbonsäure [German] [ACD/IUPAC Name]
1-Oxo-2-phenyl-1,2-dihydro-4-isoquinolinecarboxylic acid [ACD/IUPAC Name]
1-Oxo-2-phenyl-1,2-dihydroisoquinoline-4-carboxylic acid
4-Isoquinolinecarboxylic acid, 1,2-dihydro-1-oxo-2-phenyl- [ACD/Index Name]
Acide 1-oxo-2-phényl-1,2-dihydro-4-isoquinoléinecarboxylique [French] [ACD/IUPAC Name]
1-keto-2-phenyl-isoquinoline-4-carboxylic acid
1-Oxo-2-phenyl-1,2-dihydro-isoquinoline-4-carboxylic acid
1-oxo-2-phenyl-2-hydroisoquinoline-4-carboxylic acid
1-oxo-2-phenylisoquinoline-4-carboxylic acid
78364-18-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000594339 [DBID]
SMR000126519 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 443.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.9±3.0 kJ/mol
    Flash Point: 222.0±28.7 °C
    Index of Refraction: 1.679
    Molar Refractivity: 72.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.08
    ACD/LogD (pH 5.5): 2.31
    ACD/BCF (pH 5.5): 32.50
    ACD/KOC (pH 5.5): 408.38
    ACD/LogD (pH 7.4): 1.37
    ACD/BCF (pH 7.4): 3.74
    ACD/KOC (pH 7.4): 47.02
    Polar Surface Area: 58 Å2
    Polarizability: 28.7±0.5 10-24cm3
    Surface Tension: 65.1±3.0 dyne/cm
    Molar Volume: 191.5±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.98E-009  (Modified Grain method)
    Subcooled liquid VP: 1.92E-007 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):  340.1
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.785 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.17E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.058E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -11.768  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0322
   Biowin2 (Non-Linear Model)     :   0.9876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9454  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0609  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3109
   Biowin6 (MITI Non-Linear Model):   0.1190
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2592
 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):  2.56E-005 Pa (1.92E-007 mm Hg)
  Log Koa (Koawin est  ): 13.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.117 
       Octanol/air (Koa) model:  16.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.809 
       Mackay model           :  0.904 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.8566 E-12 cm3/molecule-sec
      Half-Life =     0.326 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.906 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.856 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  82.96
      Log Koc:  1.919 

 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: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  4.17E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.287E+010  hours   (9.528E+008 days)
    Half-Life from Model Lake : 2.495E+011  hours   (1.039E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       5.58e-006       4.89         1000       
   Water     22.2            360          1000       
   Soil      77.8            720          1000       
   Sediment  0.0836          3.24e+003    0          
     Persistence Time: 716 hr

    Click to predict properties on the Chemicalize site


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