ChemSpider 2D Image | 4-({4-[4-Methyl-3-(methylsulfamoyl)phenyl]-1-phthalazinyl}amino)benzamide | C23H21N5O3S

4-({4-[4-Methyl-3-(methylsulfamoyl)phenyl]-1-phthalazinyl}amino)benzamide

  • Molecular FormulaC23H21N5O3S
  • Average mass447.509 Da
  • Monoisotopic mass447.136505 Da
  • ChemSpider ID551185

More details:

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

4-({4-[4-Méthyl-3-(méthylsulfamoyl)phényl]-1-phtalazinyl}amino)benzamide [French] [ACD/IUPAC Name]
4-({4-[4-Methyl-3-(methylsulfamoyl)phenyl]-1-phthalazinyl}amino)benzamid [German] [ACD/IUPAC Name]
4-({4-[4-Methyl-3-(methylsulfamoyl)phenyl]-1-phthalazinyl}amino)benzamide [ACD/IUPAC Name]
4-({4-[4-methyl-3-(methylsulfamoyl)phenyl]phthalazin-1-yl}amino)benzamide
Benzamide, 4-[[4-[4-methyl-3-[(methylamino)sulfonyl]phenyl]-1-phthalazinyl]amino]- [ACD/Index Name]
333742-01-1 [RN]
4-[(4-(4-Methyl-3-[(methylamino)sulfonyl]phenyl)-1-phthalazinyl)amino]benzamide
4-[(4-{4-methyl-3-[(methylamino)sulfonyl]phenyl}-1-phthalazinyl)amino]benzamide
4-[[4-[4-methyl-3-(methylsulfamoyl)phenyl]phthalazin-1-yl]amino]benzamide
4-[4-(4-Methyl-3-methylsulfamoyl-phenyl)-phthalazin-1-ylamino]-benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00884795 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 738.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.7±3.0 kJ/mol
Flash Point: 400.2±35.7 °C
Index of Refraction: 1.677
Molar Refractivity: 123.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 67.17
ACD/KOC (pH 5.5): 686.97
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 74.23
ACD/KOC (pH 7.4): 759.16
Polar Surface Area: 135 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 65.9±3.0 dyne/cm
Molar Volume: 326.9±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  749.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  329.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-018  (Modified Grain method)
    Subcooled liquid VP: 7.88E-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):  3.028
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.27E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.562E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -19.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.044
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5656
   Biowin2 (Non-Linear Model)     :   0.1208
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9462  (months      )
   Biowin4 (Primary Survey Model) :   3.2306  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5180
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5107
 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):  1.05E-012 Pa (7.88E-015 mm Hg)
  Log Koa (Koawin est  ): 23.044
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.86E+006 
       Octanol/air (Koa) model:  2.72E+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 = 162.6112 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.789 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    :  6.176E+004
      Log Koc:  4.791 

 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 = 1.741 (BCF = 55.14)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.27E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.788E+018  hours   (1.578E+017 days)
    Half-Life from Model Lake : 4.132E+019  hours   (1.722E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       5.04e-007       1.58         1000       
   Water     10              1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.378           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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