ChemSpider 2D Image | 3,5-Diamino-N-(1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)benzamide | C15H12N4O3

3,5-Diamino-N-(1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)benzamide

  • Molecular FormulaC15H12N4O3
  • Average mass296.281 Da
  • Monoisotopic mass296.090942 Da
  • ChemSpider ID671482

More details:

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

3,5-Diamino-N-(1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)benzamid [German] [ACD/IUPAC Name]
3,5-Diamino-N-(1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)benzamide [ACD/IUPAC Name]
3,5-Diamino-N-(1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,5-diamino-N-(2,3-dihydro-1,3-dioxo-1H-isoindol-5-yl)- [ACD/Index Name]
(3,5-diaminophenyl)-N-(1,3-dioxo(2H-benzo[c]azolidin-5-yl))carboxamide
3,5-Diamino-N-(1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)-benzamide
3,5-diamino-N-(1,3-dioxoisoindol-5-yl)benzamide
313240-64-1 [RN]
AC1LGAK8
AGN-PC-0JW4WY
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/10290056 [DBID]
BAS 03421585 [DBID]
EU-0034682 [DBID]
ZINC00246178 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.785
    Molar Refractivity: 80.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 6
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: -0.36
    ACD/LogD (pH 5.5): -0.05
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 22.16
    ACD/LogD (pH 7.4): -0.04
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 22.52
    Polar Surface Area: 127 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 92.6±3.0 dyne/cm
    Molar Volume: 191.0±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) =  -0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  701.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-016  (Modified Grain method)
    Subcooled liquid VP: 1.51E-013 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):  1332
       log Kow used: -0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93.703 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.102E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.38  (KowWin est)
  Log Kaw used:  -19.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3491
   Biowin2 (Non-Linear Model)     :   0.0894
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2203  (months      )
   Biowin4 (Primary Survey Model) :   3.4089  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3088
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8600
 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):  2.01E-011 Pa (1.51E-013 mm Hg)
  Log Koa (Koawin est  ): 19.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E+005 
       Octanol/air (Koa) model:  8.63E+006 
   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 = 205.5000 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 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    :  989
      Log Koc:  2.995 

 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: -0.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.475E+018  hours   (1.448E+017 days)
    Half-Life from Model Lake : 3.791E+019  hours   (1.58E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.67e-008       1.25         1000       
   Water     49.2            1.44e+003    1000       
   Soil      50.7            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


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