ChemSpider 2D Image | N-(1,3-Benzodioxol-5-yl)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetamide | C17H12N2O5

N-(1,3-Benzodioxol-5-yl)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetamide

  • Molecular FormulaC17H12N2O5
  • Average mass324.288 Da
  • Monoisotopic mass324.074615 Da
  • ChemSpider ID629735

More details:

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

2H-Isoindole-2-acetamide, N-1,3-benzodioxol-5-yl-1,3-dihydro-1,3-dioxo- [ACD/Index Name]
N-(1,3-Benzodioxol-5-yl)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetamid [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-yl)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetamide [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-yl)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acétamide [French] [ACD/IUPAC Name]
303795-04-2 [RN]
AC1LF1D5
AGN-PC-0JVFZC
CHEMBL1309121
MolPort-001-886-666
N-(1,3-benzodioxol-5-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/36407054 [DBID]
BAS 00556909 [DBID]
MLS000058849 [DBID]
SMR000069418 [DBID]
ZINC00123769 [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: 571.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.7±3.0 kJ/mol
    Flash Point: 299.4±30.1 °C
    Index of Refraction: 1.703
    Molar Refractivity: 82.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.77
    ACD/LogD (pH 5.5): 1.66
    ACD/BCF (pH 5.5): 10.76
    ACD/KOC (pH 5.5): 190.60
    ACD/LogD (pH 7.4): 1.66
    ACD/BCF (pH 7.4): 10.76
    ACD/KOC (pH 7.4): 190.60
    Polar Surface Area: 85 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 74.7±3.0 dyne/cm
    Molar Volume: 212.3±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) =  1.84

 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):  9.54E-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):  237.9
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9285 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.36E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.711E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -14.749  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.589
      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)    :   0.3911
   Biowin6 (MITI Non-Linear Model):   0.1421
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1378
 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  ): 16.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  565 
       Octanol/air (Koa) model:  9.53E+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 = 139.2604 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.922 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    :  25.66
      Log Koc:  1.409 

 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 = 0.715 (BCF = 5.192)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  4.36E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.418E+013  hours   (1.008E+012 days)
    Half-Life from Model Lake : 2.638E+014  hours   (1.099E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       1.81e-005       1.84         1000       
   Water     26.1            900          1000       
   Soil      73.8            1.8e+003     1000       
   Sediment  0.0849          8.1e+003     0          
     Persistence Time: 1.34e+003 hr

    Click to predict properties on the Chemicalize site


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