ChemSpider 2D Image | Methyl 4-[(4-{3-[(2-hydroxyethyl)sulfamoyl]-4-methylphenyl}-1-phthalazinyl)amino]benzoate | C25H24N4O5S

Methyl 4-[(4-{3-[(2-hydroxyethyl)sulfamoyl]-4-methylphenyl}-1-phthalazinyl)amino]benzoate

  • Molecular FormulaC25H24N4O5S
  • Average mass492.547 Da
  • Monoisotopic mass492.146729 Da
  • ChemSpider ID1556286

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

4-[(4-{3-[(2-Hydroxyéthyl)sulfamoyl]-4-méthylphényl}-1-phtalazinyl)amino]benzoate de méthyle [French] [ACD/IUPAC Name]
benzoic acid, 4-[[(1E)-4-[3-[[(2-hydroxyethyl)amino]sulfonyl]-4-methylphenyl]-1(2H)-phthalazinylidene]amino]-, methyl ester
Benzoic acid, 4-[[4-[3-[[(2-hydroxyethyl)amino]sulfonyl]-4-methylphenyl]-1-phthalazinyl]amino]-, methyl ester [ACD/Index Name]
Methyl 4-[(4-{3-[(2-hydroxyethyl)sulfamoyl]-4-methylphenyl}-1-phthalazinyl)amino]benzoate [ACD/IUPAC Name]
methyl 4-[(4-{3-[(2-hydroxyethyl)sulfamoyl]-4-methylphenyl}phthalazin-1-yl)amino]benzoate
Methyl-4-[(4-{3-[(2-hydroxyethyl)sulfamoyl]-4-methylphenyl}-1-phthalazinyl)amino]benzoat [German] [ACD/IUPAC Name]
375828-13-0 [RN]
4-{4-[3-(2-Hydroxy-ethylsulfamoyl)-4-methyl-phenyl]-phthalazin-1-ylamino}-benzoic acid methyl ester
AC1M1A1L
AGN-PC-0KBQY1
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03161190 [DBID]
ZINC02297007 [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: 753.4±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 115.2±3.0 kJ/mol
    Flash Point: 409.5±35.7 °C
    Index of Refraction: 1.654
    Molar Refractivity: 132.0±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.52
    ACD/LogD (pH 5.5): 3.50
    ACD/BCF (pH 5.5): 265.22
    ACD/KOC (pH 5.5): 1840.65
    ACD/LogD (pH 7.4): 3.54
    ACD/BCF (pH 7.4): 289.86
    ACD/KOC (pH 7.4): 2011.62
    Polar Surface Area: 139 Å2
    Polarizability: 52.3±0.5 10-24cm3
    Surface Tension: 64.2±3.0 dyne/cm
    Molar Volume: 360.1±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  742.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  325.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-021  (Modified Grain method)
    Subcooled liquid VP: 3.99E-018 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):  0.5727
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.255 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.811E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -19.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6669
   Biowin2 (Non-Linear Model)     :   0.4705
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2011  (months      )
   Biowin4 (Primary Survey Model) :   3.3186  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1749
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5862
 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):  5.32E-016 Pa (3.99E-018 mm Hg)
  Log Koa (Koawin est  ): 23.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.64E+009 
       Octanol/air (Koa) model:  1.15E+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 =  87.8956 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.460 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    :  9556
      Log Koc:  3.980 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.537E-003  L/mol-sec
  Kb Half-Life at pH 8:       4.841  years  
  Kb Half-Life at pH 7:      48.405  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.485 (BCF = 30.58)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.218E+018  hours   (2.174E+017 days)
    Half-Life from Model Lake : 5.693E+019  hours   (2.372E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       0.000701        2.92         1000       
   Water     8.95            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.21            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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