ChemSpider 2D Image | 2-[4-(2-Methyl-2-propanyl)benzyl]-6-[(E)-2-phenylvinyl]-4,5-dihydro-3(2H)-pyridazinone | C23H26N2O

2-[4-(2-Methyl-2-propanyl)benzyl]-6-[(E)-2-phenylvinyl]-4,5-dihydro-3(2H)-pyridazinone

  • Molecular FormulaC23H26N2O
  • Average mass346.465 Da
  • Monoisotopic mass346.204498 Da
  • ChemSpider ID4646580

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[4-(2-Methyl-2-propanyl)benzyl]-6-[(E)-2-phenylvinyl]-4,5-dihydro-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
2-[4-(2-Methyl-2-propanyl)benzyl]-6-[(E)-2-phenylvinyl]-4,5-dihydro-3(2H)-pyridazinone [ACD/IUPAC Name]
2-[4-(2-Méthyl-2-propanyl)benzyl]-6-[(E)-2-phénylvinyl]-4,5-dihydro-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
3(2H)-Pyridazinone, 2-[[4-(1,1-dimethylethyl)phenyl]methyl]-4,5-dihydro-6-[(E)-2-phenylethenyl]- [ACD/Index Name]
2-(4-(TERT-BUTYL)BENZYL)-6-STYRYL-4,5-DIHYDRO-3(2H)-PYRIDAZINONE
2-[(4-tert-butylphenyl)methyl]-6-[(E)-2-phenylethenyl]-2,3,4,5-tetrahydropyridazin-3-one
2-[4-(tert-butyl)benzyl]-6-styryl-4,5-dihydro-3(2H)-pyridazinone
303146-72-7 [RN]
MFCD00793324 [MDL number]

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

ZINC04041690 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 491.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.8±3.0 kJ/mol
    Flash Point: 251.0±31.5 °C
    Index of Refraction: 1.567
    Molar Refractivity: 108.7±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.25
    ACD/LogD (pH 5.5): 4.90
    ACD/BCF (pH 5.5): 3140.32
    ACD/KOC (pH 5.5): 11083.05
    ACD/LogD (pH 7.4): 4.90
    ACD/BCF (pH 7.4): 3142.08
    ACD/KOC (pH 7.4): 11089.24
    Polar Surface Area: 33 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 38.7±7.0 dyne/cm
    Molar Volume: 332.7±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) =  6.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.68E-010  (Modified Grain method)
    Subcooled liquid VP: 4.94E-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):  0.01751
       log Kow used: 6.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.022246 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.71E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.479E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.52  (KowWin est)
  Log Kaw used:  -7.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.235
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5268
   Biowin2 (Non-Linear Model)     :   0.1376
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2434  (months      )
   Biowin4 (Primary Survey Model) :   3.1993  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1797
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7720
 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):  6.59E-006 Pa (4.94E-008 mm Hg)
  Log Koa (Koawin est  ): 14.235
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.455 
       Octanol/air (Koa) model:  42.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.943 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.7189 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  96.3189 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.447 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.333 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.946E+006
      Log Koc:  6.289 

 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 = 4.322 (BCF = 2.1e+004)
       log Kow used: 6.52 (estimated)

 Volatilization from Water:
    Henry LC:  4.71E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.314E+006  hours   (9.641E+004 days)
    Half-Life from Model Lake : 2.524E+007  hours   (1.052E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.46  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.69  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       0.0131          2.61         1000       
   Water     1.74            1.44e+003    1000       
   Soil      38.9            2.88e+003    1000       
   Sediment  59.3            1.3e+004     0          
     Persistence Time: 5.02e+003 hr

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