ChemSpider 2D Image | (3,4-Dichlorophenyl)(3-phenyl-5,6-dihydro-1(4H)-pyridazinyl)methanone | C17H14Cl2N2O

(3,4-Dichlorophenyl)(3-phenyl-5,6-dihydro-1(4H)-pyridazinyl)methanone

  • Molecular FormulaC17H14Cl2N2O
  • Average mass333.212 Da
  • Monoisotopic mass332.048309 Da
  • ChemSpider ID3057343

More details:

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

(3,4-Dichlorophenyl)(3-phenyl-5,6-dihydro-1(4H)-pyridazinyl)methanone [ACD/IUPAC Name]
(3,4-Dichlorophényl)(3-phényl-5,6-dihydro-1(4H)-pyridazinyl)méthanone [French] [ACD/IUPAC Name]
(3,4-dichlorophenyl)(3-phenyl-5,6-dihydropyridazin-1(4H)-yl)methanone
(3,4-Dichlorphenyl)(3-phenyl-5,6-dihydro-1(4H)-pyridazinyl)methanon [German] [ACD/IUPAC Name]
Methanone, (3,4-dichlorophenyl)(5,6-dihydro-3-phenyl-1(4H)-pyridazinyl)- [ACD/Index Name]
(3,4-Dichloro-phenyl)-(3-phenyl-5,6-dihydro-4H-pyridazin-1-yl)-methanone
(3,4-dichlorophenyl)[3-phenyl-5,6-dihydro-1(4H)-pyridazinyl]methanone
1-(3,4-dichlorobenzoyl)-3-phenyl-1,4,5,6-tetrahydropyridazine
159799-45-8 [RN]
METHANONE,(3,4-DICHLOROPHENYL)(5,6-DIHYDRO-3-PHENYL-1(4H)-PYRIDAZINYL)-
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 482.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.7±3.0 kJ/mol
    Flash Point: 245.5±31.5 °C
    Index of Refraction: 1.635
    Molar Refractivity: 90.3±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.52
    ACD/LogD (pH 5.5): 4.30
    ACD/BCF (pH 5.5): 1094.97
    ACD/KOC (pH 5.5): 5214.32
    ACD/LogD (pH 7.4): 4.30
    ACD/BCF (pH 7.4): 1095.05
    ACD/KOC (pH 7.4): 5214.65
    Polar Surface Area: 33 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 48.0±7.0 dyne/cm
    Molar Volume: 252.1±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) =  5.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-008  (Modified Grain method)
    Subcooled liquid VP: 5.26E-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):  0.08396
       log Kow used: 5.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11889 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.327E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.82  (KowWin est)
  Log Kaw used:  -7.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3522
   Biowin2 (Non-Linear Model)     :   0.0188
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0716  (months      )
   Biowin4 (Primary Survey Model) :   3.0412  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1419
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8738
 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):  7.01E-005 Pa (5.26E-007 mm Hg)
  Log Koa (Koawin est  ): 13.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0428 
       Octanol/air (Koa) model:  8.85 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.607 
       Mackay model           :  0.774 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.1971 E-12 cm3/molecule-sec
      Half-Life =     0.393 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.719 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.69 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.138E+004
      Log Koc:  4.961 

 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 = 3.780 (BCF = 6027)
       log Kow used: 5.82 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.386E+006  hours   (9.94E+004 days)
    Half-Life from Model Lake : 2.603E+007  hours   (1.084E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.21  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.45  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       0.00372         9.44         1000       
   Water     2.91            1.44e+003    1000       
   Soil      53.1            2.88e+003    1000       
   Sediment  43.9            1.3e+004     0          
     Persistence Time: 4.84e+003 hr

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