ChemSpider 2D Image | 4-(5-amino-1,3-dioxoisoindol-2-yl)butanoic acid | C12H12N2O4

4-(5-amino-1,3-dioxoisoindol-2-yl)butanoic acid

  • Molecular FormulaC12H12N2O4
  • Average mass248.235 Da
  • Monoisotopic mass248.079712 Da
  • ChemSpider ID566780

More details:

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

18595-81-8 [RN]
2H-Isoindole-2-butanoic acid, 5-amino-1,3-dihydro-1,3-dioxo- [ACD/Index Name]
4-(5-Amino-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butanoic acid [ACD/IUPAC Name]
4-(5-Amino-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butansäure [German] [ACD/IUPAC Name]
4-(5-amino-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid
4-(5-amino-1,3-dioxoisoindol-2-yl)butanoic acid
4-(5-amino-1,3-dioxoisoindolin-2-yl)butanoic acid
Acide 4-(5-amino-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butanoïque [French] [ACD/IUPAC Name]
4-(5-amino-1,3-diketo-isoindolin-2-yl)butyric acid
4-(5-Amino-1,3-dioxo-1,3-dihydro-isoindol-2-yl)-bu
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03421993 [DBID]
ChemDiv2_000362 [DBID]
EU-0071411 [DBID]
MFCD01893052 [DBID]
MLS000032108 [DBID]
SMR000012333 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 534.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.3±3.0 kJ/mol
    Flash Point: 277.1±25.9 °C
    Index of Refraction: 1.650
    Molar Refractivity: 62.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.30
    ACD/LogD (pH 5.5): -0.34
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.03
    ACD/LogD (pH 7.4): -2.14
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 101 Å2
    Polarizability: 24.6±0.5 10-24cm3
    Surface Tension: 74.4±3.0 dyne/cm
    Molar Volume: 170.1±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) =  0.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.64E-011  (Modified Grain method)
    Subcooled liquid VP: 8.49E-009 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):  4744
       log Kow used: 0.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17231 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.572E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.83  (KowWin est)
  Log Kaw used:  -14.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4683
   Biowin2 (Non-Linear Model)     :   0.1443
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8802  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7668  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1700
   Biowin6 (MITI Non-Linear Model):   0.0438
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5367
 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):  1.13E-006 Pa (8.49E-009 mm Hg)
  Log Koa (Koawin est  ): 15.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.65 
       Octanol/air (Koa) model:  390 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.8667 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.010 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.87E+012  hours   (3.696E+011 days)
    Half-Life from Model Lake : 9.676E+013  hours   (4.032E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       3.63e-007       4.02         1000       
   Water     35.8            360          1000       
   Soil      64.1            720          1000       
   Sediment  0.0697          3.24e+003    0          
     Persistence Time: 601 hr

    Click to predict properties on the Chemicalize site


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