ChemSpider 2D Image | 2,2,2-Trichloro-1-[4-(2,3-dichlorobenzoyl)-1H-pyrrol-2-yl]ethanone | C13H6Cl5NO2

2,2,2-Trichloro-1-[4-(2,3-dichlorobenzoyl)-1H-pyrrol-2-yl]ethanone

  • Molecular FormulaC13H6Cl5NO2
  • Average mass385.457 Da
  • Monoisotopic mass382.884125 Da
  • ChemSpider ID3478569

More details:

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

2,2,2-Trichlor-1-[4-(2,3-dichlorbenzoyl)-1H-pyrrol-2-yl]ethanon [German] [ACD/IUPAC Name]
2,2,2-Trichloro-1-[4-(2,3-dichlorobenzoyl)-1H-pyrrol-2-yl]ethanone [ACD/IUPAC Name]
2,2,2-Trichloro-1-[4-(2,3-dichlorobenzoyl)-1H-pyrrol-2-yl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 2,2,2-trichloro-1-[4-(2,3-dichlorobenzoyl)-1H-pyrrol-2-yl]- [ACD/Index Name]
2,2,2-trichloro-1-[4-(2,3-dichlorobenzoyl)-1H-pyrrol-2-yl]-1-ethanone
2,2,2-trichloro-1-[4-(2,3-dichlorobenzoyl)-1H-pyrrol-2-yl]ethan-1-one
338753-05-2 [RN]
MFCD00141896 [MDL number]

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

Bionet1_000710 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 532.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.8±3.0 kJ/mol
    Flash Point: 275.9±30.1 °C
    Index of Refraction: 1.640
    Molar Refractivity: 84.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.74
    ACD/LogD (pH 5.5): 4.95
    ACD/BCF (pH 5.5): 3383.98
    ACD/KOC (pH 5.5): 11693.90
    ACD/LogD (pH 7.4): 4.95
    ACD/BCF (pH 7.4): 3383.91
    ACD/KOC (pH 7.4): 11693.63
    Polar Surface Area: 50 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 59.4±3.0 dyne/cm
    Molar Volume: 235.5±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-008  (Modified Grain method)
    Subcooled liquid VP: 7.01E-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):  0.7145
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.441 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.022E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -11.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3052
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1575  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4612  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0748
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6076
 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):  9.35E-005 Pa (7.01E-007 mm Hg)
  Log Koa (Koawin est  ): 15.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0321 
       Octanol/air (Koa) model:  962 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.537 
       Mackay model           :  0.72 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.6312 E-12 cm3/molecule-sec
      Half-Life =     0.251 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.011 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.628 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1965
      Log Koc:  3.293 

 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 = 1.816 (BCF = 65.42)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.038E+009  hours   (3.349E+008 days)
    Half-Life from Model Lake : 8.769E+010  hours   (3.654E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       5.98e-007       6.02         1000       
   Water     3.71            4.32e+003    1000       
   Soil      92.3            8.64e+003    1000       
   Sediment  4.01            3.89e+004    0          
     Persistence Time: 8.43e+003 hr

    Click to predict properties on the Chemicalize site


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