ChemSpider 2D Image | 1-Benzyl-3,5-dichloro-6-(2-chlorophenyl)-2(1H)-pyrazinone | C17H11Cl3N2O

1-Benzyl-3,5-dichloro-6-(2-chlorophenyl)-2(1H)-pyrazinone

  • Molecular FormulaC17H11Cl3N2O
  • Average mass365.641 Da
  • Monoisotopic mass363.993683 Da
  • ChemSpider ID167116

More details:






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

1-Benzyl-3,5-dichlor-6-(2-chlorphenyl)-2(1H)-pyrazinon [German] [ACD/IUPAC Name]
1-Benzyl-3,5-dichloro-6-(2-chlorophenyl)-2(1H)-pyrazinone [ACD/IUPAC Name]
1-Benzyl-3,5-dichloro-6-(2-chlorophényl)-2(1H)-pyrazinone [French] [ACD/IUPAC Name]
2(1H)-Pyrazinone, 3,5-dichloro-6-(2-chlorophenyl)-1-(phenylmethyl)- [ACD/Index Name]
151936-24-2 [RN]
18365-80-5 [RN]
1-BENZYL-3,5-DICHLORO-6-(2-CHLOROPHENYL)PYRAZIN-2(1H)-ONE
1-Benzyl-3,5-dichloro-6-(2-chlorophenyl)pyrazinone

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

U 94863 [DBID]
U-94863 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 490.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 250.2±31.5 °C
Index of Refraction: 1.646
Molar Refractivity: 94.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 4.96
ACD/BCF (pH 5.5): 3486.47
ACD/KOC (pH 5.5): 11946.31
ACD/LogD (pH 7.4): 4.96
ACD/BCF (pH 7.4): 3486.47
ACD/KOC (pH 7.4): 11946.31
Polar Surface Area: 33 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 49.2±7.0 dyne/cm
Molar Volume: 261.4±7.0 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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-009  (Modified Grain method)
    Subcooled liquid VP: 8.12E-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):  0.1208
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16285 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.85E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.142E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -8.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.021
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5065
   Biowin2 (Non-Linear Model)     :   0.0319
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8060  (months      )
   Biowin4 (Primary Survey Model) :   3.1640  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2224
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8114
 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):  1.08E-005 Pa (8.12E-008 mm Hg)
  Log Koa (Koawin est  ): 14.021
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.277 
       Octanol/air (Koa) model:  25.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.909 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.2800 E-12 cm3/molecule-sec
      Half-Life =     0.321 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.857 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.300300 E-17 cm3/molecule-sec
      Half-Life =     3.816 Days (at 7E11 mol/cm3)
      Half-Life =     91.588 Hrs
   Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.886E+005
      Log Koc:  5.276 

 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 = 3.461 (BCF = 2891)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  5.85E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.914E+007  hours   (7.974E+005 days)
    Half-Life from Model Lake : 2.088E+008  hours   (8.699E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              86.88  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.15  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       0.00294         7.11         1000       
   Water     4.51            1.44e+003    1000       
   Soil      63.7            2.88e+003    1000       
   Sediment  31.8            1.3e+004     0          
     Persistence Time: 4.06e+003 hr




                    

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