ChemSpider 2D Image | 2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(4-hydroxyphenyl)acetamide | C16H12N2O4

2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(4-hydroxyphenyl)acetamide

  • Molecular FormulaC16H12N2O4
  • Average mass296.277 Da
  • Monoisotopic mass296.079712 Da
  • ChemSpider ID652259

More details:






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

2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(4-hydroxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(4-hydroxyphenyl)acetamide [ACD/IUPAC Name]
2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(4-hydroxyphényl)acétamide [French] [ACD/IUPAC Name]
2H-Isoindole-2-acetamide, 1,3-dihydro-N-(4-hydroxyphenyl)-1,3-dioxo- [ACD/Index Name]
177206-64-3 [RN]
2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-(4-hydroxy-phenyl)-acetamide
2-(1,3-dioxoisoindolin-2-yl)-N-(4-hydroxyphenyl)acetamide

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

EU-0005805 [DBID]
ZINC00188938 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 587.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 308.8±25.9 °C
Index of Refraction: 1.711
Molar Refractivity: 78.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 8.23
ACD/KOC (pH 5.5): 157.40
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 8.21
ACD/KOC (pH 7.4): 156.91
Polar Surface Area: 87 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 77.3±3.0 dyne/cm
Molar Volume: 199.6±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) =  0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-014  (Modified Grain method)
    Subcooled liquid VP: 6.31E-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):  2012
       log Kow used: 0.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2525.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.430E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (KowWin est)
  Log Kaw used:  -15.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.736
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9325
   Biowin2 (Non-Linear Model)     :   0.9169
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5466  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6654  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1367
   Biowin6 (MITI Non-Linear Model):   0.0369
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3885
 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):  8.41E-010 Pa (6.31E-012 mm Hg)
  Log Koa (Koawin est  ): 16.736
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.57E+003 
       Octanol/air (Koa) model:  1.34E+004 
   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 =  36.1954 E-12 cm3/molecule-sec
      Half-Life =     0.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.546 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    :  133.4
      Log Koc:  2.125 

 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: 0.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.577E+014  hours   (1.074E+013 days)
    Half-Life from Model Lake : 2.812E+015  hours   (1.172E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.27e-005       7.09         1000       
   Water     41.3            900          1000       
   Soil      58.6            1.8e+003     1000       
   Sediment  0.0861          8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

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