ChemSpider 2D Image | 4-({4-[3-(Dimethylsulfamoyl)-4-methylphenyl]-1-phthalazinyl}amino)-N-methylbenzamide | C25H25N5O3S

4-({4-[3-(Dimethylsulfamoyl)-4-methylphenyl]-1-phthalazinyl}amino)-N-methylbenzamide

  • Molecular FormulaC25H25N5O3S
  • Average mass475.563 Da
  • Monoisotopic mass475.167816 Da
  • ChemSpider ID4916296

More details:

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

4-({4-[3-(Diméthylsulfamoyl)-4-méthylphényl]-1-phtalazinyl}amino)-N-méthylbenzamide [French] [ACD/IUPAC Name]
4-({4-[3-(Dimethylsulfamoyl)-4-methylphenyl]-1-phthalazinyl}amino)-N-methylbenzamid [German] [ACD/IUPAC Name]
4-({4-[3-(Dimethylsulfamoyl)-4-methylphenyl]-1-phthalazinyl}amino)-N-methylbenzamide [ACD/IUPAC Name]
4-({4-[3-(dimethylsulfamoyl)-4-methylphenyl]phthalazin-1-yl}amino)-N-methylbenzamide
Benzamide, 4-[[4-[3-[(dimethylamino)sulfonyl]-4-methylphenyl]-1-phthalazinyl]amino]-N-methyl- [ACD/Index Name]
375359-33-4 [RN]
4-[[4-[3-(DIMETHYLSULFAMOYL)-4-METHYLPHENYL]PHTHALAZIN-1-YL]AMINO]-N-METHYLBENZAMIDE
4-[4-(3-Dimethylsulfamoyl-4-methyl-phenyl)-phthalazin-1-ylamino]-N-methyl-benzamide

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

NCGC00099056-01 [DBID]
ZINC02296710 [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: 1.650
    Molar Refractivity: 132.6±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.19
    ACD/LogD (pH 5.5): 3.32
    ACD/BCF (pH 5.5): 190.54
    ACD/KOC (pH 5.5): 1441.87
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 214.30
    ACD/KOC (pH 7.4): 1621.66
    Polar Surface Area: 113 Å2
    Polarizability: 52.6±0.5 10-24cm3
    Surface Tension: 59.2±3.0 dyne/cm
    Molar Volume: 363.5±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  758.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  333.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-018  (Modified Grain method)
    Subcooled liquid VP: 4.45E-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):  0.5309
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5565 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.674E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -19.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.040
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5522
   Biowin2 (Non-Linear Model)     :   0.0845
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8842  (months      )
   Biowin4 (Primary Survey Model) :   3.1901  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6006
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6698
 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):  5.93E-013 Pa (4.45E-015 mm Hg)
  Log Koa (Koawin est  ): 23.040
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.06E+006 
       Octanol/air (Koa) model:  2.69E+010 
   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 = 167.9336 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.764 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    :  1.076E+005
      Log Koc:  5.032 

 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 = 2.263 (BCF = 183.1)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.081E+017  hours   (3.367E+016 days)
    Half-Life from Model Lake : 8.816E+018  hours   (3.673E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       4.21e-006       1.53         1000       
   Water     8.68            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.8             1.3e+004     0          
     Persistence Time: 2.9e+003 hr

    Click to predict properties on the Chemicalize site


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