ChemSpider 2D Image | N-(1,3-Benzodioxol-5-yl)-2-methyl-1,3-dioxo-5-isoindolinecarboxamide | C17H12N2O5

N-(1,3-Benzodioxol-5-yl)-2-methyl-1,3-dioxo-5-isoindolinecarboxamide

  • Molecular FormulaC17H12N2O5
  • Average mass324.288 Da
  • Monoisotopic mass324.074615 Da
  • ChemSpider ID1660885

More details:

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

1H-Isoindole-5-carboxamide, N-1,3-benzodioxol-5-yl-2,3-dihydro-2-methyl-1,3-dioxo- [ACD/Index Name]
N-(1,3-Benzodioxol-5-yl)-2-methyl-1,3-dioxo-5-isoindolincarboxamid [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-yl)-2-methyl-1,3-dioxo-5-isoindolinecarboxamide [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-yl)-2-méthyl-1,3-dioxo-5-isoindolinecarboxamide [French] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-yl)-2-methyl-1,3-dioxoisoindoline-5-carboxamide
2-Methyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid benzo[1,3]dioxol-5-ylamide
N-(1,3-benzodioxol-5-yl)-2-methyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide
N-1,3-benzodioxol-5-yl-2-methyl-1,3-dioxo-5-isoindolinecarboxamide
N-1,3-benzodioxol-5-yl-2-methyl-1,3-dioxoisoindoline-5-carboxamide

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

ZINC02868496 [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: 444.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.2±3.0 kJ/mol
Flash Point: 222.5±28.7 °C
Index of Refraction: 1.710
Molar Refractivity: 83.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.12
ACD/KOC (pH 5.5): 182.45
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 10.12
ACD/KOC (pH 7.4): 182.45
Polar Surface Area: 85 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 73.4±3.0 dyne/cm
Molar Volume: 212.6±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.55E-014  (Modified Grain method)
    Subcooled liquid VP: 3.98E-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):  100.2
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2848 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.92E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.067E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -15.616  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0671
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3121  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7395  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3339
   Biowin6 (MITI Non-Linear Model):   0.0888
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1479
 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):  5.31E-009 Pa (3.98E-011 mm Hg)
  Log Koa (Koawin est  ): 17.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  565 
       Octanol/air (Koa) model:  1.93E+005 
   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 = 136.8797 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.938 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    :  148.9
      Log Koc:  2.173 

 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 = 1.054 (BCF = 11.32)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  5.92E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.781E+014  hours   (7.421E+012 days)
    Half-Life from Model Lake : 1.943E+015  hours   (8.095E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       2.11e-006       1.88         1000       
   Water     18.6            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

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