ChemSpider 2D Image | 6-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(3-hydroxyphenyl)hexanamide | C20H20N2O4

6-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(3-hydroxyphenyl)hexanamide

  • Molecular FormulaC20H20N2O4
  • Average mass352.384 Da
  • Monoisotopic mass352.142303 Da
  • ChemSpider ID1279285

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

2H-Isoindole-2-hexanamide, 1,3-dihydro-N-(3-hydroxyphenyl)-1,3-dioxo- [ACD/Index Name]
6-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(3-hydroxyphenyl)hexanamid [German] [ACD/IUPAC Name]
6-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(3-hydroxyphenyl)hexanamide [ACD/IUPAC Name]
6-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(3-hydroxyphényl)hexanamide [French] [ACD/IUPAC Name]
302929-26-6 [RN]
6-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-hexanoic acid (3-hydroxy-phenyl)-amide
6-(1,3-dioxobenzo[c]azolin-2-yl)-N-(3-hydroxyphenyl)hexanamide
6-(1,3-dioxoisoindol-2-yl)-N-(3-hydroxyphenyl)hexanamide
6-(1,3-dioxoisoindolin-2-yl)-N-(3-hydroxyphenyl)hexanamide
AC1LTYLI
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/33362059 [DBID]
BAS 00134562 [DBID]
CBDivE_004270 [DBID]
ZINC01782788 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 614.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.5±3.0 kJ/mol
    Flash Point: 325.5±27.3 °C
    Index of Refraction: 1.648
    Molar Refractivity: 96.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.12
    ACD/LogD (pH 5.5): 2.75
    ACD/BCF (pH 5.5): 72.92
    ACD/KOC (pH 5.5): 749.91
    ACD/LogD (pH 7.4): 2.75
    ACD/BCF (pH 7.4): 72.52
    ACD/KOC (pH 7.4): 745.84
    Polar Surface Area: 87 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 64.3±3.0 dyne/cm
    Molar Volume: 265.6±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.52E-016  (Modified Grain method)
    Subcooled liquid VP: 3.01E-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):  19.63
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.358 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.08E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.068E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -16.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9057
   Biowin2 (Non-Linear Model)     :   0.8327
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4226  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5844  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1675
   Biowin6 (MITI Non-Linear Model):   0.0405
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2846
 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):  4.01E-011 Pa (3.01E-013 mm Hg)
  Log Koa (Koawin est  ): 19.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.48E+004 
       Octanol/air (Koa) model:  8.04E+006 
   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 = 228.0183 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.563 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    :  1544
      Log Koc:  3.189 

 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 = 1.540 (BCF = 34.69)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  6.08E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.808E+015  hours   (7.532E+013 days)
    Half-Life from Model Lake : 1.972E+016  hours   (8.217E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       2.79e-005       1.13         1000       
   Water     13.2            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.247           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


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