ChemSpider 2D Image | 2,2'-[(benzylimino)dimethanediyl]bis(1H-isoindole-1,3(2H)-dione) | C25H19N3O4

2,2'-[(benzylimino)dimethanediyl]bis(1H-isoindole-1,3(2H)-dione)

  • Molecular FormulaC25H19N3O4
  • Average mass425.436 Da
  • Monoisotopic mass425.137543 Da
  • ChemSpider ID876479

More details:

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

1H-Isoindole-1,3(2H)-dione, 2,2'-[[(phenylmethyl)imino]bis(methylene)]bis- [ACD/Index Name]
2,2'-[(Benzylimino)bis(methylene)]bis(1H-isoindole-1,3(2H)-dione) [ACD/IUPAC Name]
2,2'-[(benzylimino)dimethanediyl]bis(1H-isoindole-1,3(2H)-dione)
2,2'-[(Benzylimino)dimethylen]bis(1H-isoindol-1,3(2H)-dion) [German] [ACD/IUPAC Name]
2,2'-[(Benzylimino)diméthylène]bis(1H-isoindole-1,3(2H)-dione) [French] [ACD/IUPAC Name]
2-({benzyl[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]amino}methyl)-1H-isoindole-1,3(2H)-dione
2-[[benzyl-[(1,3-dioxoisoindol-2-yl)methyl]amino]methyl]isoindole-1,3-dione
56097-32-6 [RN]
AC1LKB18
AGN-PC-0JZEF6
More...

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

AG-690/36537022 [DBID]
BAS 00512044 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 590.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.0±3.0 kJ/mol
    Flash Point: 260.9±19.7 °C
    Index of Refraction: 1.687
    Molar Refractivity: 115.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.81
    ACD/LogD (pH 5.5): 3.50
    ACD/BCF (pH 5.5): 265.27
    ACD/KOC (pH 5.5): 1868.39
    ACD/LogD (pH 7.4): 3.52
    ACD/BCF (pH 7.4): 276.12
    ACD/KOC (pH 7.4): 1944.80
    Polar Surface Area: 78 Å2
    Polarizability: 45.8±0.5 10-24cm3
    Surface Tension: 67.4±3.0 dyne/cm
    Molar Volume: 303.2±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  748.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-018  (Modified Grain method)
    Subcooled liquid VP: 8.3E-015 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):  4.794
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.82311 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.562E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -15.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4678
   Biowin2 (Non-Linear Model)     :   0.0306
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0262  (months      )
   Biowin4 (Primary Survey Model) :   2.9508  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4884
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2165
 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):  1.11E-012 Pa (8.3E-015 mm Hg)
  Log Koa (Koawin est  ): 18.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71E+006 
       Octanol/air (Koa) model:  4.37E+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 = 182.2565 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.704 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    :  7.347E+005
      Log Koc:  5.866 

 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 = 1.687 (BCF = 48.59)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.981E+013  hours   (2.909E+012 days)
    Half-Life from Model Lake : 7.615E+014  hours   (3.173E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       0.0154          1.41         1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.389           1.3e+004     0          
     Persistence Time: 2.13e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement