ChemSpider 2D Image | 4-(1,3-dioxo-hexahydroisoindol-2-yl)phenyl 2-(2-methylphenoxy)acetate | C23H23NO5

4-(1,3-dioxo-hexahydroisoindol-2-yl)phenyl 2-(2-methylphenoxy)acetate

  • Molecular FormulaC23H23NO5
  • Average mass393.432 Da
  • Monoisotopic mass393.157623 Da
  • ChemSpider ID2157576

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

(2-Méthylphénoxy)acétate de 4-(1,3-dioxooctahydro-2H-isoindol-2-yl)phényle [French] [ACD/IUPAC Name]
4-(1,3-dioxo-hexahydroisoindol-2-yl)phenyl 2-(2-methylphenoxy)acetate
4-(1,3-dioxo-octahydro-1H-isoindol-2-yl)phenyl 2-(2-methylphenoxy)acetate
4-(1,3-Dioxooctahydro-2H-isoindol-2-yl)phenyl (2-methylphenoxy)acetate [ACD/IUPAC Name]
4-(1,3-Dioxooctahydro-2H-isoindol-2-yl)phenyl-(2-methylphenoxy)acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-(2-methylphenoxy)-, 4-(octahydro-1,3-dioxo-2H-isoindol-2-yl)phenyl ester [ACD/Index Name]
[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2-(2-methylphenoxy)acetate
351497-86-4 [RN]
4-(1,3-dioxohexahydro-1H-isoindol-2(3H)-yl)phenyl 2-(o-tolyloxy)acetate
AC1MERXR
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/12221131 [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: 640.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.6±3.0 kJ/mol
    Flash Point: 341.3±28.7 °C
    Index of Refraction: 1.594
    Molar Refractivity: 105.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.95
    ACD/LogD (pH 5.5): 3.49
    ACD/BCF (pH 5.5): 266.91
    ACD/KOC (pH 5.5): 1898.44
    ACD/LogD (pH 7.4): 3.49
    ACD/BCF (pH 7.4): 266.91
    ACD/KOC (pH 7.4): 1898.44
    Polar Surface Area: 73 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 51.6±3.0 dyne/cm
    Molar Volume: 311.2±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):  588.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-013  (Modified Grain method)
    Subcooled liquid VP: 1.44E-010 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):  11.07
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20993 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.27E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.142E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -8.527  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9210
   Biowin2 (Non-Linear Model)     :   0.9870
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3370  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5176  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3410
   Biowin6 (MITI Non-Linear Model):   0.0642
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3244
 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):  1.92E-008 Pa (1.44E-010 mm Hg)
  Log Koa (Koawin est  ): 11.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  156 
       Octanol/air (Koa) model:  0.0671 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.843 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.1040 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.209 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    :  5472
      Log Koc:  3.738 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.605E+001  L/mol-sec
  Kb Half-Life at pH 8:       2.004  hours  
  Kb Half-Life at pH 7:      20.044  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.538 (BCF = 34.53)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  7.27E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.597E+007  hours   (6.656E+005 days)
    Half-Life from Model Lake : 1.743E+008  hours   (7.261E+006 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       0.147           4.42         1000       
   Water     18.2            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.341           8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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