ChemSpider 2D Image | N-tert-butyl-5-{4-[(4-methoxyphenyl)amino]phthalazin-1-yl}-2-methylbenzenesulfonamide | C26H28N4O3S

N-tert-butyl-5-{4-[(4-methoxyphenyl)amino]phthalazin-1-yl}-2-methylbenzenesulfonamide

  • Molecular FormulaC26H28N4O3S
  • Average mass476.591 Da
  • Monoisotopic mass476.188202 Da
  • ChemSpider ID2177773

More details:

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

5-{4-[(4-Méthoxyphényl)amino]-1-phtalazinyl}-2-méthyl-N-(2-méthyl-2-propanyl)benzènesulfonamide [French] [ACD/IUPAC Name]
5-{4-[(4-Methoxyphenyl)amino]-1-phthalazinyl}-2-methyl-N-(2-methyl-2-propanyl)benzenesulfonamide [ACD/IUPAC Name]
5-{4-[(4-Methoxyphenyl)amino]-1-phthalazinyl}-2-methyl-N-(2-methyl-2-propanyl)benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, N-(1,1-dimethylethyl)-5-[4-[(4-methoxyphenyl)amino]-1-phthalazinyl]-2-methyl- [ACD/Index Name]
N-tert-butyl-5-{4-[(4-methoxyphenyl)amino]phthalazin-1-yl}-2-methylbenzenesulfonamide
374908-25-5 [RN]
N-(tert-butyl)-5-{4-[(4-methoxyphenyl)amino]-1-phthalazinyl}-2-methylbenzenesulfonamide
N-tert-butyl-5-[4-(4-methoxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide
N-tert-Butyl-5-[4-(4-methoxy-phenylamino)-phthalazin-1-yl]-2-methyl-benzenesulfonamide
N-TERT-BUTYL-5-{4-[(4-METHOXYPHENYL)AMINO]PHTHALAZIN-1-YL}-2-METHYLBENZENE-1-SULFONAMIDE

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

ZINC01179636 [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: 683.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.3±3.0 kJ/mol
    Flash Point: 367.2±34.3 °C
    Index of Refraction: 1.625
    Molar Refractivity: 135.0±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.92
    ACD/LogD (pH 5.5): 4.71
    ACD/BCF (pH 5.5): 2079.96
    ACD/KOC (pH 5.5): 7587.07
    ACD/LogD (pH 7.4): 4.84
    ACD/BCF (pH 7.4): 2785.14
    ACD/KOC (pH 7.4): 10159.34
    Polar Surface Area: 102 Å2
    Polarizability: 53.5±0.5 10-24cm3
    Surface Tension: 53.7±3.0 dyne/cm
    Molar Volume: 381.8±3.0 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) =  5.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  684.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.79E-016  (Modified Grain method)
    Subcooled liquid VP: 4.3E-013 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):  0.009832
       log Kow used: 5.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.088565 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.417E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.87  (KowWin est)
  Log Kaw used:  -14.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.217
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2896
   Biowin2 (Non-Linear Model)     :   0.0103
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6659  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9069  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4671
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3377
 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):  5.73E-011 Pa (4.3E-013 mm Hg)
  Log Koa (Koawin est  ): 20.217
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.23E+004 
       Octanol/air (Koa) model:  4.05E+007 
   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 = 153.8508 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.834 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    :  5.742E+005
      Log Koc:  5.759 

 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 = 3.819 (BCF = 6590)
       log Kow used: 5.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.162E+013  hours   (4.842E+011 days)
    Half-Life from Model Lake : 1.268E+014  hours   (5.282E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              91.51  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.75  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       0.000522        1.67         1000       
   Water     1.39            4.32e+003    1000       
   Soil      62.1            8.64e+003    1000       
   Sediment  36.5            3.89e+004    0          
     Persistence Time: 1.22e+004 hr

    Click to predict properties on the Chemicalize site


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