ChemSpider 2D Image | 2-[2-Hydroxy-5-(methoxycarbonyl)phenyl]-1,3-dioxo-5-isoindolinecarboxylic acid | C17H11NO7

2-[2-Hydroxy-5-(methoxycarbonyl)phenyl]-1,3-dioxo-5-isoindolinecarboxylic acid

  • Molecular FormulaC17H11NO7
  • Average mass341.272 Da
  • Monoisotopic mass341.053558 Da
  • ChemSpider ID652990

More details:

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

1H-Isoindole-5-carboxylic acid, 2,3-dihydro-2-[2-hydroxy-5-(methoxycarbonyl)phenyl]-1,3-dioxo- [ACD/Index Name]
2-[2-Hydroxy-5-(methoxycarbonyl)phenyl]-1,3-dioxo-5-isoindolincarbonsäure [German] [ACD/IUPAC Name]
2-[2-Hydroxy-5-(methoxycarbonyl)phenyl]-1,3-dioxo-5-isoindolinecarboxylic acid [ACD/IUPAC Name]
2-[2-Hydroxy-5-(methoxycarbonyl)phenyl]-1,3-dioxoisoindoline-5-carboxylic acid
Acide 2-[2-hydroxy-5-(méthoxycarbonyl)phényl]-1,3-dioxo-5-isoindolinecarboxylique [French] [ACD/IUPAC Name]
2-[2-hydroxy-5-(methoxycarbonyl)phenyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

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

AG-690/33092049 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 640.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.4±3.0 kJ/mol
Flash Point: 341.4±34.3 °C
Index of Refraction: 1.693
Molar Refractivity: 82.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): -0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.73
ACD/LogD (pH 7.4): -1.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 121 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 78.8±3.0 dyne/cm
Molar Volume: 215.6±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.68E-015  (Modified Grain method)
    Subcooled liquid VP: 2.82E-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):  178.7
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7656 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid
       Imides-acid
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.10E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.679E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -16.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0519
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7294  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6318  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5315
   Biowin6 (MITI Non-Linear Model):   0.2303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7021
 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):  3.76E-010 Pa (2.82E-012 mm Hg)
  Log Koa (Koawin est  ): 18.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.98E+003 
       Octanol/air (Koa) model:  6.12E+005 
   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 =   6.7562 E-12 cm3/molecule-sec
      Half-Life =     1.583 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.998 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  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 :  2.850E-002  L/mol-sec
  Kb Half-Life at pH 8:     281.503  days   
  Kb Half-Life at pH 7:       7.707  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  7.1E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.523E+015  hours   (6.347E+013 days)
    Half-Life from Model Lake : 1.662E+016  hours   (6.924E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       4.14e-006       38           1000       
   Water     25.7            900          1000       
   Soil      74.2            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.35e+003 hr

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