ChemSpider 2D Image | 3,4-Dichloro-1-(2-ethoxyphenyl)-1H-pyrrole-2,5-dione | C12H9Cl2NO3

3,4-Dichloro-1-(2-ethoxyphenyl)-1H-pyrrole-2,5-dione

  • Molecular FormulaC12H9Cl2NO3
  • Average mass286.111 Da
  • Monoisotopic mass284.995941 Da
  • ChemSpider ID632996

More details:

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

138509-79-2 [RN]
1H-Pyrrole-2,5-dione, 3,4-dichloro-1-(2-ethoxyphenyl)- [ACD/Index Name]
3,4-Dichlor-1-(2-ethoxyphenyl)-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
3,4-Dichloro-1-(2-ethoxyphenyl)-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
3,4-Dichloro-1-(2-éthoxyphényl)-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
3,4-dichloro-1-(2-ethoxyphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
1H-pyrrole-2,5-dione, 3,4-dichloro-1-(2-ethoxyphenyl)
3,4-dichloro-1-(2-ethoxyphenyl)azoline-2,5-dione
3,4-dichloro-1-(2-ethoxyphenyl)pyrrole-2,5-dione
3,4-Dichloro-1-(2-ethoxy-phenyl)-pyrrole-2,5-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00131767 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 364.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.0±3.0 kJ/mol
    Flash Point: 174.0±27.9 °C
    Index of Refraction: 1.619
    Molar Refractivity: 67.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.10
    ACD/LogD (pH 5.5): 2.13
    ACD/BCF (pH 5.5): 24.29
    ACD/KOC (pH 5.5): 341.47
    ACD/LogD (pH 7.4): 2.13
    ACD/BCF (pH 7.4): 24.29
    ACD/KOC (pH 7.4): 341.47
    Polar Surface Area: 47 Å2
    Polarizability: 26.7±0.5 10-24cm3
    Surface Tension: 56.6±5.0 dyne/cm
    Molar Volume: 192.4±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.52E-009  (Modified Grain method)
    Subcooled liquid VP: 3.65E-007 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):  231.4
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.295 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 :   1.33E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.061E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -7.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5205
   Biowin2 (Non-Linear Model)     :   0.0751
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1624  (months      )
   Biowin4 (Primary Survey Model) :   3.3108  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1411
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5495
 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):  4.87E-005 Pa (3.65E-007 mm Hg)
  Log Koa (Koawin est  ): 9.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0616 
       Octanol/air (Koa) model:  0.000582 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.69 
       Mackay model           :  0.831 
       Octanol/air (Koa) model:  0.0445 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.0168 E-12 cm3/molecule-sec
      Half-Life =     0.594 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.124 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003579 E-17 cm3/molecule-sec
      Half-Life =   320.239 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.761 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  68.11
      Log Koc:  1.833 

 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 = 0.928 (BCF = 8.465)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.446E+005  hours   (3.103E+004 days)
    Half-Life from Model Lake : 8.123E+006  hours   (3.385E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       0.0331          14.2         1000       
   Water     21.3            1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  0.0968          1.3e+004     0          
     Persistence Time: 1.91e+003 hr

    Click to predict properties on the Chemicalize site


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