ChemSpider 2D Image | 2-(3,4-Dimethylphenyl)-2-oxoethyl (1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)acetate | C20H21NO5

2-(3,4-Dimethylphenyl)-2-oxoethyl (1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)acetate

  • Molecular FormulaC20H21NO5
  • Average mass355.384 Da
  • Monoisotopic mass355.141968 Da
  • ChemSpider ID2157640

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

(1,3-Dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)acétate de 2-(3,4-diméthylphényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
2-(3,4-Dimethylphenyl)-2-oxoethyl (1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)acetate [ACD/IUPAC Name]
2-(3,4-Dimethylphenyl)-2-oxoethyl-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)acetat [German] [ACD/IUPAC Name]
2H-Isoindole-2-acetic acid, 1,3,3a,4,7,7a-hexahydro-1,3-dioxo-, 2-(3,4-dimethylphenyl)-2-oxoethyl ester [ACD/Index Name]
(1,3-Dioxo-1,3,3a,4,7,7a-hexahydro-isoindol-2-yl)-acetic acid 2-(3,4-dimethyl-phenyl)-2-oxo-ethyl ester
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
2-(3,4-dimethylphenyl)-2-oxoethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydro-1H-isoindol-2(3H)-yl)acetate
352672-11-8 [RN]
AC1MES33
AGN-PC-0K8QBO
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/12787096 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 572.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.8±3.0 kJ/mol
    Flash Point: 300.2±30.1 °C
    Index of Refraction: 1.571
    Molar Refractivity: 93.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.23
    ACD/LogD (pH 5.5): 2.18
    ACD/BCF (pH 5.5): 26.70
    ACD/KOC (pH 5.5): 365.33
    ACD/LogD (pH 7.4): 2.18
    ACD/BCF (pH 7.4): 26.70
    ACD/KOC (pH 7.4): 365.33
    Polar Surface Area: 81 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 284.1±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) =  2.48
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  551.66  (Adapted Stein & Brown method)
        Melting Pt (deg C):  236.73  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.85E-012  (Modified Grain method)
        Subcooled liquid VP: 1.32E-009 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):  43.43
           log Kow used: 2.48 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  115.66 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.65E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.376E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.48  (KowWin est)
      Log Kaw used:  -9.826  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.306
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8687
       Biowin2 (Non-Linear Model)     :   0.9395
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3818  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4047  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3994
       Biowin6 (MITI Non-Linear Model):   0.0871
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6700
     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):  1.76E-007 Pa (1.32E-009 mm Hg)
      Log Koa (Koawin est  ): 12.306
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  17 
           Octanol/air (Koa) model:  0.497 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.998 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  0.975 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  95.8873 E-12 cm3/molecule-sec
          Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.339 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
          Half-Life =     0.057 Days (at 7E11 mol/cm3)
          Half-Life =      1.375 Hrs
       Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  799.5
          Log Koc:  2.903 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  9.491E+000  L/mol-sec
      Kb Half-Life at pH 8:      20.286  hours  
      Kb Half-Life at pH 7:       8.452  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.373 (BCF = 2.36)
           log Kow used: 2.48 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.65E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.024E+008  hours   (1.26E+007 days)
        Half-Life from Model Lake : 3.299E+009  hours   (1.375E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.04  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.94  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       0.0184          0.908        1000       
       Water     19.1            900          1000       
       Soil      80.8            1.8e+003     1000       
       Sediment  0.151           8.1e+003     0          
         Persistence Time: 1.27e+003 hr
    
    
    
    
                        

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