ChemSpider 2D Image | {[3-tert-butoxy-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-oxopropanoyl]amino}propanedioic acid | C18H18N2O9

{[3-tert-butoxy-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-oxopropanoyl]amino}propanedioic acid

  • Molecular FormulaC18H18N2O9
  • Average mass406.344 Da
  • Monoisotopic mass406.101227 Da
  • ChemSpider ID9490700

More details:

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

({2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-[(2-methyl-2-propanyl)oxy]-3-oxopropanoyl}amino)malonic acid [ACD/IUPAC Name]
({2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-[(2-methyl-2-propanyl)oxy]-3-oxopropanoyl}amino)malonsäure [German] [ACD/IUPAC Name]
{[3-tert-butoxy-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-oxopropanoyl]amino}propanedioic acid
Acide ({2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-[(2-méthyl-2-propanyl)oxy]-3-oxopropanoyl}amino)malonique [French] [ACD/IUPAC Name]
Propanedioic acid, 2-[[2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-3-(1,1-dimethylethoxy)-1,3-dioxopropyl]amino]- [ACD/Index Name]
2-[2-tert-Butoxycarbonyl-2-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-acetylamino]-malonic acid

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

Density: 1.5±0.1 g/cm3
Boiling Point: 698.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.3±3.0 kJ/mol
Flash Point: 376.0±31.5 °C
Index of Refraction: 1.602
Molar Refractivity: 92.4±0.3 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.39
ACD/LogD (pH 5.5): -1.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 167 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 72.3±3.0 dyne/cm
Molar Volume: 269.3±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) =  -0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  714.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-017  (Modified Grain method)
    Subcooled liquid VP: 6.7E-014 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):  840.4
       log Kow used: -0.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0983e+005 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 :   9.18E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.488E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.92  (KowWin est)
  Log Kaw used:  -22.426  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8999
   Biowin2 (Non-Linear Model)     :   0.9727
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9043  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3136  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3363
   Biowin6 (MITI Non-Linear Model):   0.0539
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4728
 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):  8.93E-012 Pa (6.7E-014 mm Hg)
  Log Koa (Koawin est  ): 21.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.36E+005 
       Octanol/air (Koa) model:  7.87E+008 
   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 =  29.1145 E-12 cm3/molecule-sec
      Half-Life =     0.367 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.409 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    :  15.87
      Log Koc:  1.200 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.668E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.317  years  
  Kb Half-Life at pH 7:      13.170  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.92 (estimated)

 Volatilization from Water:
    Henry LC:  9.18E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.286E+021  hours   (5.357E+019 days)
    Half-Life from Model Lake : 1.403E+022  hours   (5.844E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       7.07e-010       8.82         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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