ChemSpider 2D Image | {4-[3-(Methoxycarbonyl)-2-methyl-5-oxo-4,5-dihydro-1H-indeno[1,2-b]pyridin-4-yl]phenoxy}acetic acid | C23H19NO6

{4-[3-(Methoxycarbonyl)-2-methyl-5-oxo-4,5-dihydro-1H-indeno[1,2-b]pyridin-4-yl]phenoxy}acetic acid

  • Molecular FormulaC23H19NO6
  • Average mass405.400 Da
  • Monoisotopic mass405.121246 Da
  • ChemSpider ID2391220

More details:

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

{4-[3-(Methoxycarbonyl)-2-methyl-5-oxo-4,5-dihydro-1H-indeno[1,2-b]pyridin-4-yl]phenoxy}acetic acid [ACD/IUPAC Name]
{4-[3-(Methoxycarbonyl)-2-methyl-5-oxo-4,5-dihydro-1H-indeno[1,2-b]pyridin-4-yl]phenoxy}essigsäure [German] [ACD/IUPAC Name]
1H-Indeno[1,2-b]pyridine-3-carboxylic acid, 4-[4-(carboxymethoxy)phenyl]-4,5-dihydro-2-methyl-5-oxo-, 3-methyl ester [ACD/Index Name]
Acide {4-[3-(méthoxycarbonyl)-2-méthyl-5-oxo-4,5-dihydro-1H-indéno[1,2-b]pyridin-4-yl]phénoxy}acétique [French] [ACD/IUPAC Name]
2-[4-(3-METHOXYCARBONYL-2-METHYL-5-OXO-1,4-DIHYDROINDENO[1,2-B]PYRIDIN-4-YL)PHENOXY]ACETIC ACID
4-(4-Carboxymethoxy-phenyl)-2-methyl-5-oxo-4,5-dihydro-1H-indeno[1,2-b]pyridine-3-carboxylic acid methyl ester

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

BAS 02164571 [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: 639.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.3±3.0 kJ/mol
Flash Point: 340.8±31.5 °C
Index of Refraction: 1.666
Molar Refractivity: 106.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 1.02
ACD/KOC (pH 5.5): 7.72
ACD/LogD (pH 7.4): -0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 102 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 66.4±5.0 dyne/cm
Molar Volume: 285.6±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) =  -0.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  329.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.74E-016  (Modified Grain method)
    Subcooled liquid VP: 2.72E-012 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):  59.14
       log Kow used: -0.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  107.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.19E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.785E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.46  (KowWin est)
  Log Kaw used:  -16.766  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.306
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1487
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6771  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9070  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4834
   Biowin6 (MITI Non-Linear Model):   0.1157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1802
 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):  3.63E-010 Pa (2.72E-012 mm Hg)
  Log Koa (Koawin est  ): 16.306
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.27E+003 
       Octanol/air (Koa) model:  4.97E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.8351 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.892 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  818.6
      Log Koc:  2.913 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.46 (estimated)

 Volatilization from Water:
    Henry LC:  4.19E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.814E+015  hours   (1.172E+014 days)
    Half-Life from Model Lake : 3.069E+016  hours   (1.279E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.27e-006       0.754        1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

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