ChemSpider 2D Image | 1,1'-[2,2-Propanediylbis(oxy-2,1-ethanediyl)]bis(1H-pyrrole-2,5-dione) | C15H18N2O6

1,1'-[2,2-Propanediylbis(oxy-2,1-ethanediyl)]bis(1H-pyrrole-2,5-dione)

  • Molecular FormulaC15H18N2O6
  • Average mass322.313 Da
  • Monoisotopic mass322.116486 Da
  • ChemSpider ID2338818

More details:

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

1,1'-[2,2-Propandiylbis(oxy-2,1-ethandiyl)]bis(1H-pyrrol-2,5-dion) [German] [ACD/IUPAC Name]
1,1'-[2,2-Propanediylbis(oxy-2,1-ethanediyl)]bis(1H-pyrrole-2,5-dione) [ACD/IUPAC Name]
1,1'-[2,2-Propanediylbis(oxy-2,1-éthanediyl)]bis(1H-pyrrole-2,5-dione) [French] [ACD/IUPAC Name]
118377-62-1 [RN]
1H-Pyrrole-2,5-dione, 1,1'-((1-methylethylidene)bis(oxy-2,1-ethanediyl))bis-
1H-Pyrrole-2,5-dione, 1,1'-[(1-methylethylidene)bis(oxy-2,1-ethanediyl)]bis- [ACD/Index Name]
1-[2-({2-[2-(2,5-DIOXOPYRROL-1-YL)ETHOXY]PROPAN-2-YL}OXY)ETHYL]PYRROLE-2,5-DIONE
1H-Pyrrole-2,5-dione,1,1'-[(1-methylethylidene)bis(oxy-2,1-ethanediyl)]bis-
2,2-Bis(N-maleimidoethyloxy)propane
Bis(maleimidoethoxy)propane
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 484.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 246.9±25.9 °C
Index of Refraction: 1.558
Molar Refractivity: 77.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.61
ACD/LogD (pH 5.5): 0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 31.45
ACD/LogD (pH 7.4): 0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 31.45
Polar Surface Area: 93 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 241.0±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) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-013  (Modified Grain method)
    Subcooled liquid VP: 8.67E-011 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):  1635
       log Kow used: 0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6543e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.407E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -18.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2846
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2574  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2098  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0470
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3619
 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):  1.16E-008 Pa (8.67E-011 mm Hg)
  Log Koa (Koawin est  ): 19.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  260 
       Octanol/air (Koa) model:  1.26E+007 
   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 =  76.2854 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.683 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   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    :  92.51
      Log Koc:  1.966 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.978E+017  hours   (1.241E+016 days)
    Half-Life from Model Lake : 3.248E+018  hours   (1.354E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       8.4e-010        3.23         1000       
   Water     42              900          1000       
   Soil      58              1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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