ChemSpider 2D Image | 2-{4-[(3-methylbutoxy)carbonyl]phenyl}-1,3-dioxoisoindole-5-carboxylic acid | C21H19NO6

2-{4-[(3-methylbutoxy)carbonyl]phenyl}-1,3-dioxoisoindole-5-carboxylic acid

  • Molecular FormulaC21H19NO6
  • Average mass381.379 Da
  • Monoisotopic mass381.121246 Da
  • ChemSpider ID1065312

More details:

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

1H-Isoindole-5-carboxylic acid, 2,3-dihydro-2-[4-[(3-methylbutoxy)carbonyl]phenyl]-1,3-dioxo- [ACD/Index Name]
2-{4-[(3-methylbutoxy)carbonyl]phenyl}-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
2-{4-[(3-Methylbutoxy)carbonyl]phenyl}-1,3-dioxo-5-isoindolincarbonsäure [German] [ACD/IUPAC Name]
2-{4-[(3-Methylbutoxy)carbonyl]phenyl}-1,3-dioxo-5-isoindolinecarboxylic acid [ACD/IUPAC Name]
2-{4-[(3-methylbutoxy)carbonyl]phenyl}-1,3-dioxoisoindole-5-carboxylic acid
2-{4-[(3-Methylbutoxy)carbonyl]phenyl}-1,3-dioxoisoindoline-5-carboxylic acid
Acide 2-{4-[(3-méthylbutoxy)carbonyl]phényl}-1,3-dioxo-5-isoindolinecarboxylique [French] [ACD/IUPAC Name]
2-(4-((isopentyloxy)carbonyl)phenyl)-1,3-dioxoisoindoline-5-carboxylic acid
2-[4-(3-Methyl-butoxycarbonyl)-phenyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
2-{4-[(3-methylbutyl)oxycarbonyl]phenyl}-1,3-dioxobenzo[c]azolidine-5-carboxyl ic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01598599 [DBID]
EU-0067292 [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: 606.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.8±3.0 kJ/mol
    Flash Point: 320.5±34.3 °C
    Index of Refraction: 1.617
    Molar Refractivity: 99.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.99
    ACD/LogD (pH 5.5): 1.00
    ACD/BCF (pH 5.5): 1.03
    ACD/KOC (pH 5.5): 8.65
    ACD/LogD (pH 7.4): 0.06
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 101 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 58.9±3.0 dyne/cm
    Molar Volume: 283.6±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.42E-014  (Modified Grain method)
    Subcooled liquid VP: 2.88E-011 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):  3.265
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.09499 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.868E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -12.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9170
   Biowin2 (Non-Linear Model)     :   0.9836
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5844  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5342  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4047
   Biowin6 (MITI Non-Linear Model):   0.1241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3325
 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):  3.84E-009 Pa (2.88E-011 mm Hg)
  Log Koa (Koawin est  ): 15.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  781 
       Octanol/air (Koa) model:  1.15E+003 
   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 =  10.7832 E-12 cm3/molecule-sec
      Half-Life =     0.992 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.903 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    :  28.39
      Log Koc:  1.453 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.126E-001  L/mol-sec
  Kb Half-Life at pH 8:      71.217  days   
  Kb Half-Life at pH 7:       1.950  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.393E+010  hours   (2.247E+009 days)
    Half-Life from Model Lake : 5.884E+011  hours   (2.452E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       0.00871         23.8         1000       
   Water     11.5            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.08            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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