ChemSpider 2D Image | 2,2'-(Iminodi-2,1-ethanediyl)bis(1H-isoindole-1,3(2H)-dione) | C20H17N3O4

2,2'-(Iminodi-2,1-ethanediyl)bis(1H-isoindole-1,3(2H)-dione)

  • Molecular FormulaC20H17N3O4
  • Average mass363.367 Da
  • Monoisotopic mass363.121918 Da
  • ChemSpider ID314863

More details:

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

1H-Isoindole-1,3(2H)-dione, 2,2'-(iminodi-2,1-ethanediyl)bis- [ACD/Index Name]
2-(2-{[2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL]AMINO}ETHYL)-1H-ISOINDOLE-1,3(2H)-DIONE
2,2'-(Azanediylbis(ethane-2,1-diyl))bis(isoindoline-1,3-dione)
2,2'-(Iminodi-2,1-ethandiyl)bis(1H-isoindol-1,3(2H)-dion) [German] [ACD/IUPAC Name]
2,2'-(Iminodi-2,1-ethanediyl)bis(1H-isoindole-1,3(2H)-dione) [ACD/IUPAC Name]
2,2'-(Iminodi-2,1-éthanediyl)bis(1H-isoindole-1,3(2H)-dione) [French] [ACD/IUPAC Name]
63563-83-7 [RN]
MFCD00186556 [MDL number]
1H-isoindole-1,3(2H)-dione, 2,2'[iminobis(2,1-ethanediyl)]bis-
1H-isoindole-1,3(2H)-dione, 2,2'-[iminobis(2,1-ethanediyl)]bis-
More...

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

A2261/0095241 [DBID]
BAS 00104206 [DBID]
CBDivE_001476 [DBID]
EU-0033372 [DBID]
NSC607033 [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: 564.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 295.1±25.9 °C
Index of Refraction: 1.654
Molar Refractivity: 95.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): -0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 1.65
ACD/KOC (pH 7.4): 23.94
Polar Surface Area: 87 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 64.0±3.0 dyne/cm
Molar Volume: 260.6±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  686.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-016  (Modified Grain method)
    Subcooled liquid VP: 3.89E-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):  73.13
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.189 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 :   1.72E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.190E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -19.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.313
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7284
   Biowin2 (Non-Linear Model)     :   0.2609
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4206  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3668  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0722
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3539
 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):  5.19E-011 Pa (3.89E-013 mm Hg)
  Log Koa (Koawin est  ): 21.313
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.78E+004 
       Octanol/air (Koa) model:  5.05E+008 
   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 = 125.2868 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.024 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    :  4.875E+004
      Log Koc:  4.688 

 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 = 0.965 (BCF = 9.23)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.489E+017  hours   (2.704E+016 days)
    Half-Life from Model Lake : 7.079E+018  hours   (2.949E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  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       8.08e-008       2.05         1000       
   Water     20.3            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  0.0963          8.1e+003     0          
     Persistence Time: 1.5e+003 hr

Click to predict properties on the Chemicalize site


Advertisement