ChemSpider 2D Image | 2-(tert-Butoxycarbonyl)isoindoline-5-carboxylic acid | C14H17NO4

2-(tert-Butoxycarbonyl)isoindoline-5-carboxylic acid

  • Molecular FormulaC14H17NO4
  • Average mass263.289 Da
  • Monoisotopic mass263.115753 Da
  • ChemSpider ID11579621

More details:

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

149353-71-9 [RN]
2-(tert-Butoxycarbonyl)isoindoline-5-carboxylic acid
2-{[(2-Methyl-2-propanyl)oxy]carbonyl}-5-isoindolincarbonsäure [German] [ACD/IUPAC Name]
2-{[(2-Methyl-2-propanyl)oxy]carbonyl}-5-isoindolinecarboxylic acid [ACD/IUPAC Name]
2H-Isoindole-2,5-dicarboxylic acid, 1,3-dihydro-, 2-(1,1-dimethylethyl) ester [ACD/Index Name]
Acide 2-{[(2-méthyl-2-propanyl)oxy]carbonyl}-5-isoindolinecarboxylique [French] [ACD/IUPAC Name]
[149353-71-9] [RN]
2-(BOC-)ISOINDOLINE-5-CARBOXYLIC ACID
2-(tert-butoxycarbonyl)-1,3-dihydroisoindole-5-carboxylic acid
2-(tert-Butoxycarbonyl)-2,3-dihydro-1H-isoindole-5-carboxylic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 412.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 70.1±3.0 kJ/mol
    Flash Point: 203.0±28.7 °C
    Index of Refraction: 1.575
    Molar Refractivity: 69.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.12
    ACD/LogD (pH 5.5): 1.87
    ACD/BCF (pH 5.5): 8.11
    ACD/KOC (pH 5.5): 71.99
    ACD/LogD (pH 7.4): 0.25
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.73
    Polar Surface Area: 67 Å2
    Polarizability: 27.4±0.5 10-24cm3
    Surface Tension: 51.8±3.0 dyne/cm
    Molar Volume: 209.3±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-006  (Modified Grain method)
    Subcooled liquid VP: 2.07E-005 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):  32.75
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60.202 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.068E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -10.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6947
   Biowin2 (Non-Linear Model)     :   0.7268
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4464  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5158  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2444
   Biowin6 (MITI Non-Linear Model):   0.1621
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2277
 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):  0.00276 Pa (2.07E-005 mm Hg)
  Log Koa (Koawin est  ): 14.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00109 
       Octanol/air (Koa) model:  41.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0378 
       Mackay model           :  0.08 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.8739 E-12 cm3/molecule-sec
      Half-Life =     0.719 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0589 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  180.6
      Log Koc:  2.257 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.107E-013  L/mol-sec
  Kb Half-Life at pH 8: 1.984E+011  years  
  Kb Half-Life at pH 7: 1.984E+012  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.572E+009  hours   (1.488E+008 days)
    Half-Life from Model Lake : 3.896E+010  hours   (1.623E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       2.09e-006       17.3         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.497           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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