ChemSpider 2D Image | 2-(2,5-Dimethylphenyl)-1,3-dioxo-5-isoindolinecarboxylic acid | C17H13NO4

2-(2,5-Dimethylphenyl)-1,3-dioxo-5-isoindolinecarboxylic acid

  • Molecular FormulaC17H13NO4
  • Average mass295.289 Da
  • Monoisotopic mass295.084473 Da
  • ChemSpider ID641692

More details:






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

1H-Isoindole-5-carboxylic acid, 2-(2,5-dimethylphenyl)-2,3-dihydro-1,3-dioxo- [ACD/Index Name]
2-(2,5-Dimethyl-phenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
2-(2,5-Dimethylphenyl)-1,3-dioxo-5-isoindolincarbonsäure [German] [ACD/IUPAC Name]
2-(2,5-Dimethylphenyl)-1,3-dioxo-5-isoindolinecarboxylic acid [ACD/IUPAC Name]
2-(2,5-dimethylphenyl)-1,3-dioxoisoindoline-5-carboxylic acid
306320-92-3 [RN]
Acide 2-(2,5-diméthylphényl)-1,3-dioxo-5-isoindolinecarboxylique [French] [ACD/IUPAC Name]
MFCD00401822 [MDL number]
2-(2,5-Dimethylphenyl)-1,3-dioxo-2,3-dihydro-1H-
2-(2,5-dimethylphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00219499 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 547.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 87.0±3.0 kJ/mol
Flash Point: 284.9±32.9 °C
Index of Refraction: 1.665
Molar Refractivity: 78.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 1.34
ACD/KOC (pH 5.5): 10.59
ACD/LogD (pH 7.4): 0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.15
Polar Surface Area: 75 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 64.3±3.0 dyne/cm
Molar Volume: 211.8±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.7E-012  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  70.58
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36683 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.239E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -10.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8932
   Biowin2 (Non-Linear Model)     :   0.9162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4848  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2924  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3428
   Biowin6 (MITI Non-Linear Model):   0.0981
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2145
 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):  1.93E-007 Pa (1.45E-009 mm Hg)
  Log Koa (Koawin est  ): 12.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.5 
       Octanol/air (Koa) model:  2.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.8050 E-12 cm3/molecule-sec
      Half-Life =     0.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.145 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.72
      Log Koc:  1.223 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.799E+008  hours   (3.25E+007 days)
    Half-Life from Model Lake : 8.508E+009  hours   (3.545E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       0.00945         6.29         1000       
   Water     14.9            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.166           8.1e+003     0          
     Persistence Time: 1.66e+003 hr




                    

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