ChemSpider 2D Image | MFCD00033520 | C19H14N2O4

MFCD00033520

  • Molecular FormulaC19H14N2O4
  • Average mass334.326 Da
  • Monoisotopic mass334.095367 Da
  • ChemSpider ID217223

More details:

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

1,3-Diphthalimido-propane
10513-96-9 [RN]
1H-Isoindole-1,3(2H)-dione, 2,2'-(1,3-propanediyl)bis- [ACD/Index Name]
2,2'-(1,3-Propandiyl)bis(1H-isoindol-1,3(2H)-dion) [German] [ACD/IUPAC Name]
2,2'-(1,3-Propanediyl)bis(1H-isoindole-1,3(2H)-dione) [ACD/IUPAC Name]
2,2'-(1,3-Propanediyl)bis(1H-isoindole-1,3(2H)-dione) [French] [ACD/IUPAC Name]
MFCD00033520
N,N'-TRIMETHYLENEDIPHTHALIMIDE
114914-42-0 [RN]
1H-ISOINDOLE-1,3(2H)-DIONE,2,2'-(1,3-PROPANEDIYL)BIS-
More...

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

NCIOpen2_008025 [DBID]
NCIOpen2_008141 [DBID]
NSC64651 [DBID]
NSC64844 [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: 523.9±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.8±3.0 kJ/mol
    Flash Point: 244.8±17.7 °C
    Index of Refraction: 1.664
    Molar Refractivity: 87.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.42
    ACD/LogD (pH 5.5): 2.55
    ACD/BCF (pH 5.5): 50.64
    ACD/KOC (pH 5.5): 577.66
    ACD/LogD (pH 7.4): 2.55
    ACD/BCF (pH 7.4): 50.64
    ACD/KOC (pH 7.4): 577.66
    Polar Surface Area: 75 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 65.3±3.0 dyne/cm
    Molar Volume: 235.3±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.04E-015  (Modified Grain method)
    Subcooled liquid VP: 2.99E-012 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):  15.17
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1634 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.61E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.172E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -15.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.677
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5884
   Biowin2 (Non-Linear Model)     :   0.1495
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4603  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3654  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0685
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1506
 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):  3.99E-010 Pa (2.99E-012 mm Hg)
  Log Koa (Koawin est  ): 18.677
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.53E+003 
       Octanol/air (Koa) model:  1.17E+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 =  42.3318 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.032 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    :  2.539E+004
      Log Koc:  4.405 

 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 = 1.739 (BCF = 54.84)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  7.61E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.407E+014  hours   (5.861E+012 days)
    Half-Life from Model Lake : 1.535E+015  hours   (6.394E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       3.51e-005       6.06         1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.411           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement