ChemSpider 2D Image | 2-[(1R)-1-Carboxy-2-(4-hydroxyphenyl)ethyl]-1,3-dioxo-5-isoindolinecarboxylic acid | C18H13NO7

2-[(1R)-1-Carboxy-2-(4-hydroxyphenyl)ethyl]-1,3-dioxo-5-isoindolinecarboxylic acid

  • Molecular FormulaC18H13NO7
  • Average mass355.298 Da
  • Monoisotopic mass355.069214 Da
  • ChemSpider ID5376302

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-[(1R)-1-Carboxy-2-(4-hydroxyphenyl)ethyl]-1,3-dioxo-5-isoindolincarbonsäure [German] [ACD/IUPAC Name]
2-[(1R)-1-Carboxy-2-(4-hydroxyphenyl)ethyl]-1,3-dioxo-5-isoindolinecarboxylic acid [ACD/IUPAC Name]
2-[(1R)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]-1,3-DIOXOISOINDOLINE-5-CARBOXYLIC ACID
2H-Isoindole-2-acetic acid, 5-carboxy-1,3-dihydro-α-[(4-hydroxyphenyl)methyl]-1,3-dioxo-, (αR)- [ACD/Index Name]
Acide 2-[(1R)-1-carboxy-2-(4-hydroxyphényl)éthyl]-1,3-dioxo-5-isoindolinecarboxylique [French] [ACD/IUPAC Name]
(R)-2-(1-carboxy-2-(4-hydroxyphenyl)ethyl)-1,3-dioxoisoindoline-5-carboxylic acid
2-[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
2-[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
DK2
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL264702/

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

Density: 1.6±0.1 g/cm3
Boiling Point: 680.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.9±3.0 kJ/mol
Flash Point: 365.5±31.5 °C
Index of Refraction: 1.710
Molar Refractivity: 86.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): -1.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 132 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 89.1±3.0 dyne/cm
Molar Volume: 221.0±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-016  (Modified Grain method)
    Subcooled liquid VP: 1.1E-013 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):  242.3
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  899.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.48E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.605E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -19.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9984
   Biowin2 (Non-Linear Model)     :   0.9252
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8480  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6996  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2286
   Biowin6 (MITI Non-Linear Model):   0.0453
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4135
 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):  1.47E-011 Pa (1.1E-013 mm Hg)
  Log Koa (Koawin est  ): 21.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E+005 
       Octanol/air (Koa) model:  1.57E+009 
   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 =  65.5470 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.958 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    :  764
      Log Koc:  2.883 

 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: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  7.48E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.475E+018  hours   (6.148E+016 days)
    Half-Life from Model Lake :  1.61E+019  hours   (6.706E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       2.34e-007       3.92         1000       
   Water     20.1            360          1000       
   Soil      79.8            720          1000       
   Sediment  0.102           3.24e+003    0          
     Persistence Time: 738 hr

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