ChemSpider 2D Image | 4-{4-Methyl-3-[(4-methyl-1-piperazinyl)sulfonyl]phenyl}-1(2H)-phthalazinone | C20H22N4O3S

4-{4-Methyl-3-[(4-methyl-1-piperazinyl)sulfonyl]phenyl}-1(2H)-phthalazinone

  • Molecular FormulaC20H22N4O3S
  • Average mass398.479 Da
  • Monoisotopic mass398.141266 Da
  • ChemSpider ID915691

More details:






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

1(2H)-Phthalazinone, 4-[4-methyl-3-[(4-methyl-1-piperazinyl)sulfonyl]phenyl]- [ACD/Index Name]
4-{4-Méthyl-3-[(4-méthyl-1-pipérazinyl)sulfonyl]phényl}-1(2H)-phtalazinone [French] [ACD/IUPAC Name]
4-{4-Methyl-3-[(4-methyl-1-piperazinyl)sulfonyl]phenyl}-1(2H)-phthalazinon [German] [ACD/IUPAC Name]
4-{4-Methyl-3-[(4-methyl-1-piperazinyl)sulfonyl]phenyl}-1(2H)-phthalazinone [ACD/IUPAC Name]
4-{4-methyl-3-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}phthalazin-1(2H)-one
4-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-2H-phthalazin-1-one
4-[4-METHYL-3-(4-METHYLPIPERAZIN-1-YLSULFONYL)PHENYL]-2H-PHTHALAZIN-1-ONE
4-[4-Methyl-3-(4-methyl-piperazine-1-sulfonyl)-phenyl]-2H-phthalazin-1-one
4-[4-Methyl-3-(4-methyl-piperazine-1-sulfonyl)-phenyl]-phthalazin-1-ol
4-{4-methyl-3-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}phthalazin-1-ol
More...

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

BAS 04375855 [DBID]
EU-0013344 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.682
    Molar Refractivity: 108.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.21
    ACD/LogD (pH 5.5): 1.52
    ACD/BCF (pH 5.5): 6.18
    ACD/KOC (pH 5.5): 88.16
    ACD/LogD (pH 7.4): 2.08
    ACD/BCF (pH 7.4): 22.25
    ACD/KOC (pH 7.4): 317.59
    Polar Surface Area: 90 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 56.4±7.0 dyne/cm
    Molar Volume: 287.2±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) =  1.03
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  644.53  (Adapted Stein & Brown method)
        Melting Pt (deg C):  280.11  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.57E-015  (Modified Grain method)
        Subcooled liquid VP: 4.99E-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):  414.6
           log Kow used: 1.03 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  70.904 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 :   2.12E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.573E-018 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.03  (KowWin est)
      Log Kaw used:  -15.062  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.092
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4072
       Biowin2 (Non-Linear Model)     :   0.0134
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9889  (months      )
       Biowin4 (Primary Survey Model) :   2.9163  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.3799
       Biowin6 (MITI Non-Linear Model):   0.0005
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.8382
     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):  6.65E-010 Pa (4.99E-012 mm Hg)
      Log Koa (Koawin est  ): 16.092
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.51E+003 
           Octanol/air (Koa) model:  3.03E+003 
       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 = 120.8585 E-12 cm3/molecule-sec
          Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.062 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       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    :  1.033E+005
          Log Koc:  5.014 
    
     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 = 0.091 (BCF = 1.234)
           log Kow used: 1.03 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.12E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.513E+013  hours   (2.297E+012 days)
        Half-Life from Model Lake : 6.014E+014  hours   (2.506E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.89  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.80  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       7.96e-005       2.12         1000       
       Water     42.9            1.44e+003    1000       
       Soil      57              2.88e+003    1000       
       Sediment  0.0923          1.3e+004     0          
         Persistence Time: 1.29e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement