ChemSpider 2D Image | 5-({[1,3-Dioxo-2-(tetrahydro-2-furanylmethyl)-2,3-dihydro-1H-isoindol-5-yl]carbonyl}amino)isophthalic acid | C22H18N2O8

5-({[1,3-Dioxo-2-(tetrahydro-2-furanylmethyl)-2,3-dihydro-1H-isoindol-5-yl]carbonyl}amino)isophthalic acid

  • Molecular FormulaC22H18N2O8
  • Average mass438.387 Da
  • Monoisotopic mass438.106323 Da
  • ChemSpider ID2140628

More details:

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

1,3-Benzenedicarboxylic acid, 5-[[[2,3-dihydro-1,3-dioxo-2-[(tetrahydro-2-furanyl)methyl]-1H-isoindol-5-yl]carbonyl]amino]- [ACD/Index Name]
5-({[1,3-Dioxo-2-(tetrahydro-2-furanylmethyl)-2,3-dihydro-1H-isoindol-5-yl]carbonyl}amino)isophthalic acid [ACD/IUPAC Name]
5-({[1,3-Dioxo-2-(tetrahydro-2-furanylmethyl)-2,3-dihydro-1H-isoindol-5-yl]carbonyl}amino)isophthalsäure [German] [ACD/IUPAC Name]
5-({[1,3-Dioxo-2-(tetrahydrofuran-2-ylmethyl)-2,3-dihydro-1H-isoindol-5-yl]carbonyl}amino)isophthalic acid
Acide 5-({[1,3-dioxo-2-(tétrahydro-2-furanylméthyl)-2,3-dihydro-1H-isoindol-5-yl]carbonyl}amino)isophtalique [French] [ACD/IUPAC Name]
292058-87-8 [RN]
5-({[1,3-dioxo-2-(tetrahydrofuran-2-ylmethyl)-2,3-dihydro-1H-isoindol-5-yl]carbonyl}amino)benzene-1,3-dicarboxylic acid
5-(1,3-dioxo-2-((tetrahydrofuran-2-yl)methyl)isoindoline-5-carboxamido)isophthalic acid
5-(1,3-dioxo-2-((tetrahydrofuran-2-yl)methyl)isoindoline-6-carboxamido)isophthalic acid
5-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0029189.P001 [DBID]
CBMicro_029297 [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: 655.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 101.4±3.0 kJ/mol
    Flash Point: 350.1±31.5 °C
    Index of Refraction: 1.705
    Molar Refractivity: 108.8±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): -1.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.94
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 150 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 83.0±3.0 dyne/cm
    Molar Volume: 279.9±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  793.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.32E-020  (Modified Grain method)
    Subcooled liquid VP: 4.78E-016 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):  12.91
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45942 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.164E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -24.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7553
   Biowin2 (Non-Linear Model)     :   0.7089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3432  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4264  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4603
   Biowin6 (MITI Non-Linear Model):   0.0612
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3251
 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):  6.37E-014 Pa (4.78E-016 mm Hg)
  Log Koa (Koawin est  ): 27.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.71E+007 
       Octanol/air (Koa) model:  6.07E+014 
   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 =  41.7783 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.072 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  257.1
      Log Koc:  2.410 

 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: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.917E+023  hours   (1.632E+022 days)
    Half-Life from Model Lake : 4.273E+024  hours   (1.78E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       1.53e-010       6.14         1000       
   Water     16              900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  0.131           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

    Click to predict properties on the Chemicalize site


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