ChemSpider 2D Image | 2-Methoxy-N-methyl-5-({4-[4-methyl-3-(methylsulfamoyl)phenyl]-1-phthalazinyl}amino)benzamide | C25H25N5O4S

2-Methoxy-N-methyl-5-({4-[4-methyl-3-(methylsulfamoyl)phenyl]-1-phthalazinyl}amino)benzamide

  • Molecular FormulaC25H25N5O4S
  • Average mass491.562 Da
  • Monoisotopic mass491.162720 Da
  • ChemSpider ID1163718

More details:

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

2-Méthoxy-N-méthyl-5-({4-[4-méthyl-3-(méthylsulfamoyl)phényl]-1-phtalazinyl}amino)benzamide [French] [ACD/IUPAC Name]
2-Methoxy-N-methyl-5-({4-[4-methyl-3-(methylsulfamoyl)phenyl]-1-phthalazinyl}amino)benzamid [German] [ACD/IUPAC Name]
2-Methoxy-N-methyl-5-({4-[4-methyl-3-(methylsulfamoyl)phenyl]-1-phthalazinyl}amino)benzamide [ACD/IUPAC Name]
Benzamide, 2-methoxy-N-methyl-5-[[4-[4-methyl-3-[(methylamino)sulfonyl]phenyl]-1-phthalazinyl]amino]- [ACD/Index Name]
2-Methoxy-N-methyl-5-({4-[4-methyl-3-(methylsulfamoyl)phenyl]phthalazin-1-yl}amino)benzamide
2-methoxy-N-methyl-5-[(4-{4-methyl-3-[(methylamino)sulfonyl]phenyl}-1-phthalazinyl)amino]benzamide
2-methoxy-N-methyl-5-[[4-[4-methyl-3-(methylsulfamoyl)phenyl]phthalazin-1-yl]amino]benzamide
2-methoxy-N-methyl-5-{[(1Z)-4-[4-methyl-3-(methylsulfamoyl)phenyl]phthalazin-1(2H)-ylidene]amino}benzamide
500277-99-6 [RN]

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

BAS 04936712 [DBID]
ZINC00786113 [DBID]
ZINC01261287 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.639
    Molar Refractivity: 134.1±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.58
    ACD/LogD (pH 5.5): 2.89
    ACD/BCF (pH 5.5): 88.37
    ACD/KOC (pH 5.5): 816.62
    ACD/LogD (pH 7.4): 2.97
    ACD/BCF (pH 7.4): 105.96
    ACD/KOC (pH 7.4): 979.10
    Polar Surface Area: 131 Å2
    Polarizability: 53.2±0.5 10-24cm3
    Surface Tension: 58.1±3.0 dyne/cm
    Molar Volume: 372.5±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  780.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  343.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-019  (Modified Grain method)
    Subcooled liquid VP: 1.09E-015 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):  0.5423
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.9153 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.041E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -20.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6765
   Biowin2 (Non-Linear Model)     :   0.4105
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7907  (months      )
   Biowin4 (Primary Survey Model) :   3.2442  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4612
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3964
 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):  1.45E-013 Pa (1.09E-015 mm Hg)
  Log Koa (Koawin est  ): 24.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E+007 
       Octanol/air (Koa) model:  7.41E+011 
   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 =  87.3347 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.470 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    :  6.515E+004
      Log Koc:  4.814 

 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 = 2.162 (BCF = 145.4)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.054E+019  hours   (1.273E+018 days)
    Half-Life from Model Lake : 3.332E+020  hours   (1.388E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       5.01e-007       2.94         1000       
   Water     8.85            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.33            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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