ChemSpider 2D Image | MFCD00158554 | C20H16Cl2N2O3

MFCD00158554

  • Molecular FormulaC20H16Cl2N2O3
  • Average mass403.259 Da
  • Monoisotopic mass402.053802 Da
  • ChemSpider ID90995

More details:






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

3(2H)-Pyridazinone, 4-acetyl-5,6-bis(4-chlorophenyl)-2-(2-hydroxyethyl)- [ACD/Index Name]
4-Acetyl-5,6-bis(4-chlorophenyl)-2-(2-hydroxyethyl)-3(2H)-pyridazinone [ACD/IUPAC Name]
4-Acétyl-5,6-bis(4-chlorophényl)-2-(2-hydroxyéthyl)-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
4-acetyl-5,6-bis(4-chlorophenyl)-2-(2-hydroxyethyl)pyridazin-3(2h)-one
4-Acetyl-5,6-bis(4-chlorphenyl)-2-(2-hydroxyethyl)-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
MFCD00158554
4-acetyl-2-(2'-hydroxyethyl)-5,6-bis(4-chlorophenyl)-2H-pyridazin-3-one
4-acetyl-5,6-bis(4-chlorophenyl)-2-(2-hydroxyethyl)-2,3-dihydropyridazin-3-one
4-Acetyl-5,6-bis-(4-chloro-phenyl)-2-(2-hydroxy-ethyl)-2H-pyridazin-3-one
4-acetyl-5,6-bis(4-chlorophenyl)-2-(2-hydroxyethyl)pyridazin-3-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 5772263 [DBID]
NSC 351481 [DBID]
NSC351481 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 582.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.6±3.0 kJ/mol
Flash Point: 305.9±32.9 °C
Index of Refraction: 1.638
Molar Refractivity: 105.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 97.92
ACD/KOC (pH 5.5): 926.12
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 97.92
ACD/KOC (pH 7.4): 926.12
Polar Surface Area: 70 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 50.4±7.0 dyne/cm
Molar Volume: 294.0±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.27E-015  (Modified Grain method)
    Subcooled liquid VP: 1.69E-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):  0.6793
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6876 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.35E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.679E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -16.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3563
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0323  (months      )
   Biowin4 (Primary Survey Model) :   3.0425  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0314
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0186
 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):  2.25E-010 Pa (1.69E-012 mm Hg)
  Log Koa (Koawin est  ): 20.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33E+004 
       Octanol/air (Koa) model:  1.45E+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 =  65.4081 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.962 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   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    :  4097
      Log Koc:  3.612 

 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 = 1.926 (BCF = 84.4)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  7.35E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.6E+015  hours   (6.665E+013 days)
    Half-Life from Model Lake : 1.745E+016  hours   (7.271E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       2.86e-006       0.854        1000       
   Water     8.14            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  4.46            1.3e+004     0          
     Persistence Time: 2.99e+003 hr




                    

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