ChemSpider 2D Image | 4-(Benzylthio)-2-phenyl-5-(1-piperidinyl)-3(2H)-pyridazinone | C22H23N3OS

4-(Benzylthio)-2-phenyl-5-(1-piperidinyl)-3(2H)-pyridazinone

  • Molecular FormulaC22H23N3OS
  • Average mass377.503 Da
  • Monoisotopic mass377.156189 Da
  • ChemSpider ID217761

More details:

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

3(2H)-Pyridazinone, 2-phenyl-4-[(phenylmethyl)thio]-5-(1-piperidinyl)- [ACD/Index Name]
4-(Benzylsulfanyl)-2-phenyl-5-(1-piperidinyl)-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
4-(Benzylsulfanyl)-2-phenyl-5-(1-piperidinyl)-3(2H)-pyridazinone [ACD/IUPAC Name]
4-(Benzylsulfanyl)-2-phényl-5-(1-pipéridinyl)-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
4-(Benzylthio)-2-phenyl-5-(1-piperidinyl)-3(2H)-pyridazinone
4-(BENZYLTHIO)-2-PHENYL-5-(PIPERIDIN-1-YL)-3(2H)-PYRIDAZINONE
4-(Benzylthio)-2-phenyl-5-(piperidin-1-yl)pyridazin-3(2H)-one
4-benzylsulfanyl-2-phenyl-5-piperidin-1-ylpyridazin-3-one
5273-15-4 [RN]
5675-52-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS125256 [DBID]
AIDS-125256 [DBID]
AP-786/42299976 [DBID]
NSC 66131 [DBID]
NSC66131 [DBID]
ZINC00641791 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 509.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.0±3.0 kJ/mol
    Flash Point: 262.1±32.9 °C
    Index of Refraction: 1.650
    Molar Refractivity: 113.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.24
    ACD/LogD (pH 5.5): 3.90
    ACD/BCF (pH 5.5): 544.92
    ACD/KOC (pH 5.5): 3164.24
    ACD/LogD (pH 7.4): 3.90
    ACD/BCF (pH 7.4): 544.93
    ACD/KOC (pH 7.4): 3164.27
    Polar Surface Area: 61 Å2
    Polarizability: 44.9±0.5 10-24cm3
    Surface Tension: 50.4±7.0 dyne/cm
    Molar Volume: 310.6±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-011  (Modified Grain method)
    Subcooled liquid VP: 2.31E-009 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):  0.6566
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.0316 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.029E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -11.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6187
   Biowin2 (Non-Linear Model)     :   0.2736
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1541  (months      )
   Biowin4 (Primary Survey Model) :   3.0249  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3582
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3247
 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):  3.08E-007 Pa (2.31E-009 mm Hg)
  Log Koa (Koawin est  ): 15.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.74 
       Octanol/air (Koa) model:  1.33E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.8940 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.898 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.604E+005
      Log Koc:  5.748 

 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 = 2.733 (BCF = 540.6)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.751E+009  hours   (3.646E+008 days)
    Half-Life from Model Lake : 9.546E+010  hours   (3.978E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       0.000338        1.67         1000       
   Water     7.79            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  7.01            1.3e+004     0          
     Persistence Time: 3.06e+003 hr

    Click to predict properties on the Chemicalize site


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