ChemSpider 2D Image | 1,1'-[1,2-Ethanediylbis(oxy-2,1-ethanediyl)]bis(3,4-dichloro-1H-pyrrole-2,5-dione) | C14H12Cl4N2O6

1,1'-[1,2-Ethanediylbis(oxy-2,1-ethanediyl)]bis(3,4-dichloro-1H-pyrrole-2,5-dione)

  • Molecular FormulaC14H12Cl4N2O6
  • Average mass446.067 Da
  • Monoisotopic mass443.944946 Da
  • ChemSpider ID2853115

More details:

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

1,1'-[1,2-Ethandiylbis(oxy-2,1-ethandiyl)]bis(3,4-dichlor-1H-pyrrol-2,5-dion) [German] [ACD/IUPAC Name]
1,1'-[1,2-Ethanediylbis(oxy-2,1-ethanediyl)]bis(3,4-dichloro-1H-pyrrole-2,5-dione) [ACD/IUPAC Name]
1,1'-[1,2-Éthanediylbis(oxy-2,1-éthanediyl)]bis(3,4-dichloro-1H-pyrrole-2,5-dione) [French] [ACD/IUPAC Name]
1H-Pyrrole-2,5-dione, 1,1'-[1,2-ethanediylbis(oxy-2,1-ethanediyl)]bis[3,4-dichloro- [ACD/Index Name]

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

EU-0069651 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 509.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 262.2±30.1 °C
Index of Refraction: 1.612
Molar Refractivity: 92.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 0.50
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 4.99
ACD/KOC (pH 5.5): 110.00
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 4.99
ACD/KOC (pH 7.4): 110.00
Polar Surface Area: 93 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 66.5±5.0 dyne/cm
Molar Volume: 266.7±5.0 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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  662.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-015  (Modified Grain method)
    Subcooled liquid VP: 1.63E-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):  134.4
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23915 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.385E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -20.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.486
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6051
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5033  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7822  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3111
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4189
 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):  2.17E-010 Pa (1.63E-012 mm Hg)
  Log Koa (Koawin est  ): 21.486
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E+004 
       Octanol/air (Koa) model:  7.52E+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 =  86.0255 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.492 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.007157 E-17 cm3/molecule-sec
      Half-Life =   160.119 Days (at 7E11 mol/cm3)
   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    :  275.7
      Log Koc:  2.440 

 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 = 0.264 (BCF = 1.838)
       log Kow used: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.708E+018  hours   (3.628E+017 days)
    Half-Life from Model Lake :   9.5E+019  hours   (3.958E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       1.22e-009       2.98         1000       
   Water     43              4.32e+003    1000       
   Soil      56.9            8.64e+003    1000       
   Sediment  0.1             3.89e+004    0          
     Persistence Time: 1.84e+003 hr

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