ChemSpider 2D Image | Methyl 1-oxo-2-(3-pyridinylmethyl)-1,2-dihydro-4-isoquinolinecarboxylate | C17H14N2O3

Methyl 1-oxo-2-(3-pyridinylmethyl)-1,2-dihydro-4-isoquinolinecarboxylate

  • Molecular FormulaC17H14N2O3
  • Average mass294.305 Da
  • Monoisotopic mass294.100433 Da
  • ChemSpider ID2047028

More details:

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

1-Oxo-2-(3-pyridinylméthyl)-1,2-dihydro-4-isoquinoléinecarboxylate de méthyle [French] [ACD/IUPAC Name]
4-Isoquinolinecarboxylic acid, 1,2-dihydro-1-oxo-2-(3-pyridinylmethyl)-, methyl ester [ACD/Index Name]
Methyl 1-oxo-2-(3-pyridinylmethyl)-1,2-dihydro-4-isoquinolinecarboxylate [ACD/IUPAC Name]
Methyl-1-oxo-2-(3-pyridinylmethyl)-1,2-dihydro-4-isochinolincarboxylat [German] [ACD/IUPAC Name]
446276-03-5 [RN]
methyl 1-oxo-2-(pyridin-3-ylmethyl)-1,2-dihydroisoquinoline-4-carboxylate
methyl 1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxylate
methyl 1-oxo-2-[(pyridin-3-yl)methyl]-1,2-dihydroisoquinoline-4-carboxylate
methyloxopyridinylmethyldihydroisoquinolinecarboxylate
MFCD00140334 [MDL number]

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

ZINC00166393 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 518.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.0±3.0 kJ/mol
    Flash Point: 267.1±30.1 °C
    Index of Refraction: 1.631
    Molar Refractivity: 79.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.45
    ACD/LogD (pH 5.5): 1.85
    ACD/BCF (pH 5.5): 14.31
    ACD/KOC (pH 5.5): 223.34
    ACD/LogD (pH 7.4): 1.91
    ACD/BCF (pH 7.4): 16.78
    ACD/KOC (pH 7.4): 261.90
    Polar Surface Area: 60 Å2
    Polarizability: 31.7±0.5 10-24cm3
    Surface Tension: 59.6±3.0 dyne/cm
    Molar Volume: 224.2±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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.14E-009  (Modified Grain method)
    Subcooled liquid VP: 4.82E-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):  3.26e+004
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3124.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.02E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.086E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -13.609  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8372
   Biowin2 (Non-Linear Model)     :   0.9813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4206  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8388  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2901
   Biowin6 (MITI Non-Linear Model):   0.0985
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1573
 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):  6.43E-005 Pa (4.82E-007 mm Hg)
  Log Koa (Koawin est  ): 14.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0467 
       Octanol/air (Koa) model:  115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.628 
       Mackay model           :  0.789 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.8865 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.218 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): 0.708 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3605
      Log Koc:  3.557 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.120 (BCF = 1.317)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  6.02E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.668E+012  hours   (6.952E+010 days)
    Half-Life from Model Lake :  1.82E+013  hours   (7.584E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       2.57e-008       4.32         1000       
   Water     39.9            900          1000       
   Soil      60              1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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