ChemSpider 2D Image | 2-[(E)-(3,4,5-Trimethoxybenzylidene)amino]-1H-isoindole-1,3(2H)-dione | C18H16N2O5

2-[(E)-(3,4,5-Trimethoxybenzylidene)amino]-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC18H16N2O5
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5258979

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-[[(1E)-(3,4,5-trimethoxyphenyl)methylene]amino]- [ACD/Index Name]
2-[(E)-(3,4,5-Trimethoxybenzyliden)amino]-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[(E)-(3,4,5-Trimethoxybenzylidene)amino]-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-[(E)-(3,4,5-Triméthoxybenzylidène)amino]-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[(E)-[(3,4,5-trimethoxyphenyl)methylidene]amino]-2,3-dihydro-1H-isoindole-1,3-dione
2-[(E)-[(3,4,5-trimethoxyphenyl)methylidene]amino]isoindole-1,3-dione
2-{[(E)-(3,4,5-Trimethoxyphenyl)methylene]amino}-1H-isoindole-1,3(2H)-dione
(E)-2-((3,4,5-trimethoxybenzylidene)amino)isoindoline-1,3-dione
2-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]benzo[c]azoline-1,3-dione
2-[(3,4,5-Trimethoxy-benzylidene)-amino]-isoindole-1,3-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1162/0054225 [DBID]

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-011  (Modified Grain method)
    Subcooled liquid VP: 2.11E-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):  42.89
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0066 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.263E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -10.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9812
   Biowin2 (Non-Linear Model)     :   0.9928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2727  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5881  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3261
   Biowin6 (MITI Non-Linear Model):   0.0920
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5919
 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):  2.81E-007 Pa (2.11E-009 mm Hg)
  Log Koa (Koawin est  ): 13.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.7 
       Octanol/air (Koa) model:  5.24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.4288 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.585 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2350
      Log Koc:  3.371 

 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 = 1.300 (BCF = 19.94)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.363E+009  hours   (9.848E+007 days)
    Half-Life from Model Lake : 2.578E+010  hours   (1.074E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       0.00231         1.17         1000       
   Water     15.4            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  0.152           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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