ChemSpider 2D Image | Propyl 4-(3,4-dichloro-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoate | C14H11Cl2NO4

Propyl 4-(3,4-dichloro-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoate

  • Molecular FormulaC14H11Cl2NO4
  • Average mass328.147 Da
  • Monoisotopic mass327.006500 Da
  • ChemSpider ID1306050

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

4-(3,4-Dichloro-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoate de propyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(3,4-dichloro-2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)-, propyl ester [ACD/Index Name]
Propyl 4-(3,4-dichloro-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoate [ACD/IUPAC Name]
Propyl-4-(3,4-dichlor-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoat [German] [ACD/IUPAC Name]
704878-74-0 [RN]
AC1LUI4J
AGN-PC-0K7CAA
AKOS002253363
AS-871/42393891
MCULE-1141974922
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01892847 [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: 424.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.8±3.0 kJ/mol
    Flash Point: 210.2±28.7 °C
    Index of Refraction: 1.609
    Molar Refractivity: 76.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.69
    ACD/LogD (pH 5.5): 2.16
    ACD/BCF (pH 5.5): 25.74
    ACD/KOC (pH 5.5): 355.85
    ACD/LogD (pH 7.4): 2.16
    ACD/BCF (pH 7.4): 25.74
    ACD/KOC (pH 7.4): 355.85
    Polar Surface Area: 64 Å2
    Polarizability: 30.5±0.5 10-24cm3
    Surface Tension: 58.3±5.0 dyne/cm
    Molar Volume: 221.9±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.72E-010  (Modified Grain method)
    Subcooled liquid VP: 4.24E-008 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):  42.51
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.218 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.794E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -8.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5427
   Biowin2 (Non-Linear Model)     :   0.2180
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2678  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4020  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2139
   Biowin6 (MITI Non-Linear Model):   0.0119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5693
 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):  5.65E-006 Pa (4.24E-008 mm Hg)
  Log Koa (Koawin est  ): 10.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.531 
       Octanol/air (Koa) model:  0.0153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.551 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.7623 E-12 cm3/molecule-sec
      Half-Life =     1.378 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.535 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): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  81.01
      Log Koc:  1.909 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.126E-001  L/mol-sec
  Kb Half-Life at pH 8:      71.217  days   
  Kb Half-Life at pH 7:       1.950  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.369 (BCF = 23.38)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.524E+006  hours   (2.302E+005 days)
    Half-Life from Model Lake : 6.026E+007  hours   (2.511E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       0.0411          32.9         1000       
   Water     14.7            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  0.174           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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