ChemSpider 2D Image | 7-methoxycarbonylisatin | C10H7NO4

7-methoxycarbonylisatin

  • Molecular FormulaC10H7NO4
  • Average mass205.167 Da
  • Monoisotopic mass205.037506 Da
  • ChemSpider ID1489413

More details:

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

103030-10-0 [RN]
1H-Indole-7-carboxylic acid, 2,3-dihydro-2,3-dioxo-, methyl ester [ACD/Index Name]
2,3-Dioxo-7-indolinecarboxylate de méthyle [French] [ACD/IUPAC Name]
7-methoxycarbonylisatin
Methyl 2,3-dioxo-7-indolinecarboxylate [ACD/IUPAC Name]
methyl 2,3-dioxoindoline-7-carboxylate
Methyl-2,3-dioxo-7-indolincarboxylat [German] [ACD/IUPAC Name]
[103030-10-0] [RN]
2,3-DIOXO-2,3-DIHYDRO-1H-INDOLE-7-CARBOXYLIC ACID METHYL ESTER
5323-55-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0017465.P001 [DBID]
CBMicro_017397 [DBID]
CCRIS 4693 [DBID]
CDS1_003893 [DBID]
DivK1c_004933 [DBID]
ZINC02332288 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.592
    Molar Refractivity: 49.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.66
    ACD/LogD (pH 5.5): 1.26
    ACD/BCF (pH 5.5): 5.37
    ACD/KOC (pH 5.5): 115.88
    ACD/LogD (pH 7.4): 1.25
    ACD/BCF (pH 7.4): 5.22
    ACD/KOC (pH 7.4): 112.60
    Polar Surface Area: 72 Å2
    Polarizability: 19.5±0.5 10-24cm3
    Surface Tension: 54.3±3.0 dyne/cm
    Molar Volume: 145.4±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) =  -0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.64E-007  (Modified Grain method)
    Subcooled liquid VP: 9.88E-006 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):  1.925e+005
       log Kow used: -0.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3211e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.28E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.105E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.78  (KowWin est)
  Log Kaw used:  -11.757  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0342
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8318  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9861  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5911
   Biowin6 (MITI Non-Linear Model):   0.5099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1399
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00132 Pa (9.88E-006 mm Hg)
  Log Koa (Koawin est  ): 10.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00228 
       Octanol/air (Koa) model:  0.0233 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.076 
       Mackay model           :  0.154 
       Octanol/air (Koa) model:  0.651 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.6012 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.084 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   Fraction sorbed to airborne particulates (phi): 0.115 (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 :  2.069E-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: -0.78 (estimated)

 Volatilization from Water:
    Henry LC:  4.28E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.959E+010  hours   (8.164E+008 days)
    Half-Life from Model Lake : 2.138E+011  hours   (8.906E+009 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       1.11e-006       3.63         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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