ChemSpider 2D Image | Ethyl 3-hydroxy-4,6-dimethoxy-2-oxo-3-indolinecarboxylate | C13H15NO6

Ethyl 3-hydroxy-4,6-dimethoxy-2-oxo-3-indolinecarboxylate

  • Molecular FormulaC13H15NO6
  • Average mass281.261 Da
  • Monoisotopic mass281.089935 Da
  • ChemSpider ID2062390

More details:

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

1H-Indole-3-carboxylic acid, 2,3-dihydro-3-hydroxy-4,6-dimethoxy-2-oxo-, ethyl ester [ACD/Index Name]
23659-85-0 [RN]
3-Hydroxy-4,6-diméthoxy-2-oxo-3-indolinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-hydroxy-4,6-dimethoxy-2-oxo-3-indolinecarboxylate [ACD/IUPAC Name]
ETHYL 3-HYDROXY-4,6-DIMETHOXY-2-OXOINDOLINE-3-CARBOXYLATE
Ethyl-3-hydroxy-4,6-dimethoxy-2-oxo-3-indolincarboxylat [German] [ACD/IUPAC Name]
1H-Indole-3-carboxylicacid, 2,3-dihydro-3-hydroxy-4,6-dimethoxy-2-oxo-, ethyl ester
1H-Indole-3-carboxylicacid,2,3-dihydro-3-hydroxy-4,6-dimethoxy-2-oxo-,ethyl ester
AC1MD1U5
AGN-PC-0JV4EE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_006392 [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: 476.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.0±3.0 kJ/mol
    Flash Point: 242.2±28.7 °C
    Index of Refraction: 1.563
    Molar Refractivity: 67.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.71
    ACD/LogD (pH 5.5): 0.70
    ACD/BCF (pH 5.5): 2.02
    ACD/KOC (pH 5.5): 57.53
    ACD/LogD (pH 7.4): 0.70
    ACD/BCF (pH 7.4): 2.01
    ACD/KOC (pH 7.4): 57.29
    Polar Surface Area: 94 Å2
    Polarizability: 26.9±0.5 10-24cm3
    Surface Tension: 52.7±3.0 dyne/cm
    Molar Volume: 208.6±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) =  -0.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.6E-011  (Modified Grain method)
    Subcooled liquid VP: 5.19E-009 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):  3.068e+004
       log Kow used: -0.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59587 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.90E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.158E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.34  (KowWin est)
  Log Kaw used:  -12.797  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0779
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3352  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8771  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8709
   Biowin6 (MITI Non-Linear Model):   0.8191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0583
 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):  6.92E-007 Pa (5.19E-009 mm Hg)
  Log Koa (Koawin est  ): 12.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.34 
       Octanol/air (Koa) model:  0.703 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.4609 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.680E-004  L/mol-sec
  Kb Half-Life at pH 8:      81.939  years  
  Kb Half-Life at pH 7:     819.392  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.9E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.518E+011  hours   (1.049E+010 days)
    Half-Life from Model Lake : 2.747E+012  hours   (1.144E+011 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       1.19e-005       1.26         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 977 hr

    Click to predict properties on the Chemicalize site


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