ChemSpider 2D Image | 2-[2-(butoxycarbonyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid | C20H17NO6

2-[2-(butoxycarbonyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid

  • Molecular FormulaC20H17NO6
  • Average mass367.352 Da
  • Monoisotopic mass367.105591 Da
  • ChemSpider ID1362927

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

1H-Isoindole-5-carboxylic acid, 2-[2-(butoxycarbonyl)phenyl]-2,3-dihydro-1,3-dioxo- [ACD/Index Name]
2-[2-(butoxycarbonyl)phenyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
2-[2-(Butoxycarbonyl)phenyl]-1,3-dioxo-5-isoindolincarbonsäure [German] [ACD/IUPAC Name]
2-[2-(Butoxycarbonyl)phenyl]-1,3-dioxo-5-isoindolinecarboxylic acid [ACD/IUPAC Name]
2-[2-(butoxycarbonyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
2-[2-(Butoxycarbonyl)phenyl]-1,3-dioxoisoindoline-5-carboxylic acid
Acide 2-[2-(butoxycarbonyl)phényl]-1,3-dioxo-5-isoindolinecarboxylique [French] [ACD/IUPAC Name]
2-(2-(butoxycarbonyl)phenyl)-1,3-dioxoisoindoline-5-carboxylic acid
2-(2-Butoxycarbonyl-phenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
2-(2-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0303/0013827 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 594.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.2±3.0 kJ/mol
    Flash Point: 313.3±32.9 °C
    Index of Refraction: 1.628
    Molar Refractivity: 94.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.65
    ACD/LogD (pH 5.5): 0.70
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.98
    ACD/LogD (pH 7.4): -0.25
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 101 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 61.7±3.0 dyne/cm
    Molar Volume: 266.7±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.02E-014  (Modified Grain method)
    Subcooled liquid VP: 3.8E-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):  17.23
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18801 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 :   1.60E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.530E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -12.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0321
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9138  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8235  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5461
   Biowin6 (MITI Non-Linear Model):   0.2612
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2862
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.07E-009 Pa (3.8E-011 mm Hg)
  Log Koa (Koawin est  ): 15.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  592 
       Octanol/air (Koa) model:  278 
   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 =   9.3785 E-12 cm3/molecule-sec
      Half-Life =     1.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.686 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    :  18.74
      Log Koc:  1.273 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.014E+010  hours   (2.922E+009 days)
    Half-Life from Model Lake : 7.651E+011  hours   (3.188E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       0.0119          27.4         1000       
   Water     17.2            360          1000       
   Soil      82.5            720          1000       
   Sediment  0.227           3.24e+003    0          
     Persistence Time: 767 hr

    Click to predict properties on the Chemicalize site


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