ChemSpider 2D Image | 2,2'-[(Methylimino)di-3,1-propanediyl]bis(1H-isoindole-1,3(2H)-dione) | C23H23N3O4

2,2'-[(Methylimino)di-3,1-propanediyl]bis(1H-isoindole-1,3(2H)-dione)

  • Molecular FormulaC23H23N3O4
  • Average mass405.446 Da
  • Monoisotopic mass405.168854 Da
  • ChemSpider ID943619

More details:

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

1H-Isoindole-1,3(2H)-dione, 2,2'-[(methylimino)di-3,1-propanediyl]bis- [ACD/Index Name]
2,2'-[(Methylimino)di-3,1-propandiyl]bis(1H-isoindol-1,3(2H)-dion) [German] [ACD/IUPAC Name]
2,2'-[(Methylimino)di-3,1-propanediyl]bis(1H-isoindole-1,3(2H)-dione) [ACD/IUPAC Name]
2,2'-[(Méthylimino)di-3,1-propanediyl]bis(1H-isoindole-1,3(2H)-dione) [French] [ACD/IUPAC Name]
1H-isoindole-1,3(2H)-dione, 2,2'-[(methylimino)bis(3,1-propanediyl)]bis-
2,2'-[(methylimino)bis(propane-3,1-diyl)]bis(1H-isoindole-1,3(2H)-dione)
2,2'-[(methylimino)dipropane-3,1-diyl]bis(1H-isoindole-1,3(2H)-dione)
2-[3-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]propyl]isoindole-1,3-dione
305358-18-3 [RN]

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

BAS 02225026 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 571.1±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.6±3.0 kJ/mol
    Flash Point: 249.8±18.3 °C
    Index of Refraction: 1.628
    Molar Refractivity: 109.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.79
    ACD/LogD (pH 5.5): -0.13
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.18
    ACD/BCF (pH 7.4): 1.85
    ACD/KOC (pH 7.4): 18.18
    Polar Surface Area: 78 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 59.1±3.0 dyne/cm
    Molar Volume: 308.5±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  710.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.34E-017  (Modified Grain method)
    Subcooled liquid VP: 8.64E-014 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):  3.857
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5188 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 :   6.65E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.386E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -18.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3493
   Biowin2 (Non-Linear Model)     :   0.0069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0484  (months      )
   Biowin4 (Primary Survey Model) :   2.9748  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2163
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9258
 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):  1.15E-011 Pa (8.64E-014 mm Hg)
  Log Koa (Koawin est  ): 21.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6E+005 
       Octanol/air (Koa) model:  2.07E+009 
   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 = 132.3777 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.970 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    :  2.018E+005
      Log Koc:  5.305 

 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 = 1.884 (BCF = 76.58)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  6.65E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.773E+017  hours   (7.387E+015 days)
    Half-Life from Model Lake : 1.934E+018  hours   (8.058E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       8.11e-007       1.94         1000       
   Water     9.49            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.574           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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