ChemSpider 2D Image | 3,3-Dimethyl-2-oxobutyl 2-(3,4-dimethylphenyl)-1,3-dioxo-5-isoindolinecarboxylate | C23H23NO5

3,3-Dimethyl-2-oxobutyl 2-(3,4-dimethylphenyl)-1,3-dioxo-5-isoindolinecarboxylate

  • Molecular FormulaC23H23NO5
  • Average mass393.432 Da
  • Monoisotopic mass393.157623 Da
  • ChemSpider ID1089175

More details:

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

1H-Isoindole-5-carboxylic acid, 2-(3,4-dimethylphenyl)-2,3-dihydro-1,3-dioxo-, 3,3-dimethyl-2-oxobutyl ester [ACD/Index Name]
2-(3,4-Diméthylphényl)-1,3-dioxo-5-isoindolinecarboxylate de 3,3-diméthyl-2-oxobutyle [French] [ACD/IUPAC Name]
3,3-Dimethyl-2-oxobutyl 2-(3,4-dimethylphenyl)-1,3-dioxo-5-isoindolinecarboxylate [ACD/IUPAC Name]
3,3-Dimethyl-2-oxobutyl 2-(3,4-dimethylphenyl)-1,3-dioxoisoindoline-5-carboxylate
3,3-Dimethyl-2-oxobutyl-2-(3,4-dimethylphenyl)-1,3-dioxo-5-isoindolincarboxylat [German] [ACD/IUPAC Name]
2-(3,4-Dimethyl-phenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid 3,3-dimethyl-2-oxo-butyl ester
3,3-dimethyl-2-oxobutyl 2-(3,4-dimethylphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylate
3,3-dimethyl-2-oxobutyl 2-(3,4-dimethylphenyl)-1,3-dioxobenzo[c]azolidine-5-carboxylate

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

ZINC01122300 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 576.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 302.5±32.9 °C
Index of Refraction: 1.588
Molar Refractivity: 106.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 857.29
ACD/KOC (pH 5.5): 4376.58
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 857.29
ACD/KOC (pH 7.4): 4376.58
Polar Surface Area: 81 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 316.9±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.62E-013  (Modified Grain method)
    Subcooled liquid VP: 1.7E-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):  2.186
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20481 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.60E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.331E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -9.726  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.456
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6667
   Biowin2 (Non-Linear Model)     :   0.6176
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0856  (months      )
   Biowin4 (Primary Survey Model) :   3.1963  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2536
   Biowin6 (MITI Non-Linear Model):   0.0345
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2470
 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):  2.27E-008 Pa (1.7E-010 mm Hg)
  Log Koa (Koawin est  ): 13.456
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  132 
       Octanol/air (Koa) model:  7.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.9618 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.988 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    :  117.2
      Log Koc:  2.069 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.933E+001  L/mol-sec
  Kb Half-Life at pH 8:       9.958  hours  
  Kb Half-Life at pH 7:       4.149  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.173 (BCF = 149.1)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.6E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.525E+008  hours   (1.052E+007 days)
    Half-Life from Model Lake : 2.754E+009  hours   (1.148E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       0.0723          5.98         1000       
   Water     11.1            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  1.71            1.3e+004     0          
     Persistence Time: 2.14e+003 hr

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