ChemSpider 2D Image | N-[4-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)benzoyl]glycine | C17H12N2O5

N-[4-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)benzoyl]glycine

  • Molecular FormulaC17H12N2O5
  • Average mass324.288 Da
  • Monoisotopic mass324.074615 Da
  • ChemSpider ID705655

More details:

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

Glycine, N-[4-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)benzoyl]- [ACD/Index Name]
N-[4-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)benzoyl]glycin [German] [ACD/IUPAC Name]
N-[4-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)benzoyl]glycine [ACD/IUPAC Name]
N-[4-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)benzoyl]glycine [French] [ACD/IUPAC Name]
[4-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-benzoylamino]-acetic acid
{[4-(1,3-DIOXOISOINDOL-2-YL)PHENYL]FORMAMIDO}ACETIC ACID
115978-01-3 [RN]
2-(4-(1,3-Dioxoisoindolin-2-yl)benzamido)acetic acid
2-{[4-(1,3-dioxobenzo[c]azolidin-2-yl)phenyl]carbonylamino}acetic acid
N-{[4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)phenyl]carbonyl}glycine

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

EU-0014961 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.674
Molar Refractivity: 81.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.49
ACD/LogD (pH 5.5): -1.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 104 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 72.6±3.0 dyne/cm
Molar Volume: 218.2±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) =  0.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.65E-015  (Modified Grain method)
    Subcooled liquid VP: 4.49E-012 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):  3488
       log Kow used: 0.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  383.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.05E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.135E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.47  (KowWin est)
  Log Kaw used:  -15.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.010
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8760
   Biowin2 (Non-Linear Model)     :   0.8504
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7929  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9709  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1703
   Biowin6 (MITI Non-Linear Model):   0.0315
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2825
 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):  5.99E-010 Pa (4.49E-012 mm Hg)
  Log Koa (Koawin est  ): 16.010
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.01E+003 
       Octanol/air (Koa) model:  2.51E+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 =  20.9600 E-12 cm3/molecule-sec
      Half-Life =     0.510 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.124 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    :  47.68
      Log Koc:  1.678 

 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: 0.47 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.496E+014  hours   (6.231E+012 days)
    Half-Life from Model Lake : 1.631E+015  hours   (6.798E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       6.5e-005        12.2         1000       
   Water     37.5            360          1000       
   Soil      62.4            720          1000       
   Sediment  0.0705          3.24e+003    0          
     Persistence Time: 589 hr

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