ChemSpider 2D Image | Methyl 2-methyl-5-oxo-4-(2-thienyl)-4,5-dihydro-1H-indeno[1,2-b]pyridine-3-carboxylate | C19H15NO3S

Methyl 2-methyl-5-oxo-4-(2-thienyl)-4,5-dihydro-1H-indeno[1,2-b]pyridine-3-carboxylate

  • Molecular FormulaC19H15NO3S
  • Average mass337.392 Da
  • Monoisotopic mass337.077271 Da
  • ChemSpider ID2163004

More details:

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

1H-Indeno[1,2-b]pyridine-3-carboxylic acid, 4,5-dihydro-2-methyl-5-oxo-4-(2-thienyl)-, methyl ester [ACD/Index Name]
2-Méthyl-5-oxo-4-(2-thiényl)-4,5-dihydro-1H-indéno[1,2-b]pyridine-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 2-methyl-5-oxo-4-(2-thienyl)-4,5-dihydro-1H-indeno[1,2-b]pyridine-3-carboxylate [ACD/IUPAC Name]
Methyl-2-methyl-5-oxo-4-(2-thienyl)-4,5-dihydro-1H-indeno[1,2-b]pyridin-3-carboxylat [German] [ACD/IUPAC Name]
2-Methyl-5-oxo-4-thiophen-2-yl-4,5-dihydro-1H-indeno[1,2-b]pyridine-3-carboxylic acid methyl ester
425414-40-0 [RN]
methyl 2-methyl-5-oxo-4-(thiophen-2-yl)-4,5-dihydro-1H-indeno[1,2-b]pyridine-3-carboxylate
methyl 2-methyl-5-oxo-4-thiophen-2-yl-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate

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

BIM-0004502.P001 [DBID]
CBMicro_004607 [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: 531.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.7±3.0 kJ/mol
    Flash Point: 275.2±30.1 °C
    Index of Refraction: 1.676
    Molar Refractivity: 91.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.02
    ACD/LogD (pH 5.5): 3.95
    ACD/BCF (pH 5.5): 596.75
    ACD/KOC (pH 5.5): 3376.86
    ACD/LogD (pH 7.4): 3.95
    ACD/BCF (pH 7.4): 596.75
    ACD/KOC (pH 7.4): 3376.86
    Polar Surface Area: 84 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 60.3±5.0 dyne/cm
    Molar Volume: 243.8±5.0 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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-009  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  67
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.346 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.30E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.078E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -11.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9764
   Biowin2 (Non-Linear Model)     :   0.9716
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5209  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5424  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2517
   Biowin6 (MITI Non-Linear Model):   0.0441
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1152
 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):  1.35E-005 Pa (1.01E-007 mm Hg)
  Log Koa (Koawin est  ): 15.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.223 
       Octanol/air (Koa) model:  305 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.889 
       Mackay model           :  0.947 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.7743 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.945 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.043749 E-17 cm3/molecule-sec
      Half-Life =     0.054 Days (at 7E11 mol/cm3)
      Half-Life =      1.307 Hrs
   Fraction sorbed to airborne particulates (phi): 0.918 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.006E+004
      Log Koc:  4.002 

 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 = 1.210 (BCF = 16.21)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  7.3E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.473E+010  hours   (6.138E+008 days)
    Half-Life from Model Lake : 1.607E+011  hours   (6.696E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       6.82e-006       0.773        1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.984           8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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