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Search term: MF = 'C_{26}H_{26}N_{4}O_{4}S'
ChemSpider 2D Image | 2-{4-[3-(DIMETHYLSULFAMOYL)-4-METHYLPHENYL]-1-OXOPHTHALAZIN-2-YL}-N-(2-METHYLPHENYL)ACETAMIDE | C26H26N4O4S

2-{4-[3-(DIMETHYLSULFAMOYL)-4-METHYLPHENYL]-1-OXOPHTHALAZIN-2-YL}-N-(2-METHYLPHENYL)ACETAMIDE

  • Molecular FormulaC26H26N4O4S
  • Average mass490.574 Da
  • Monoisotopic mass490.167480 Da
  • ChemSpider ID973624

More details:

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

2(1H)-Phthalazineacetamide, 4-[3-[(dimethylamino)sulfonyl]-4-methylphenyl]-N-(2-methylphenyl)-1-oxo-
2-{4-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-oxo-1,2-dihydrophthalazin-2-yl}-N-(2-methylphenyl)acetamide
2-{4-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-oxophthalazin-2(1H)-yl}-N-(2-methylphenyl)acetamide
2-{4-[3-(DIMETHYLSULFAMOYL)-4-METHYLPHENYL]-1-OXOPHTHALAZIN-2-YL}-N-(2-METHYLPHENYL)ACETAMIDE
2-[4-(3-Dimethylsulfamoyl-4-methyl-phenyl)-1-oxo-1H-phthalazin-2-yl]-N-o-tolyl-acetamide
2-[4-[3-(dimethylsulfamoyl)-4-methylphenyl]-1-oxophthalazin-2-yl]-N-(2-methylphenyl)acetamide
2-[4-{3-[(dimethylamino)sulfonyl]-4-methylphenyl}-1-oxo-2(1H)-phthalazinyl]-N-(2-methylphenyl)acetamide
374921-35-4 [RN]

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

BAS 02999452 [DBID]
ZINC00891837 [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: 1.642
    Molar Refractivity: 136.9±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.29
    ACD/LogD (pH 5.5): 3.77
    ACD/BCF (pH 5.5): 430.61
    ACD/KOC (pH 5.5): 2673.50
    ACD/LogD (pH 7.4): 3.77
    ACD/BCF (pH 7.4): 430.63
    ACD/KOC (pH 7.4): 2673.59
    Polar Surface Area: 108 Å2
    Polarizability: 54.3±0.5 10-24cm3
    Surface Tension: 50.3±7.0 dyne/cm
    Molar Volume: 379.0±7.0 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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  734.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  322.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.55E-018  (Modified Grain method)
    Subcooled liquid VP: 1.93E-014 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):  19.41
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.036137 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.69E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.843E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -13.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.627
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8335
   Biowin2 (Non-Linear Model)     :   0.4720
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9111  (months      )
   Biowin4 (Primary Survey Model) :   3.2083  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3972
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6582
 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):  2.57E-012 Pa (1.93E-014 mm Hg)
  Log Koa (Koawin est  ): 15.627
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E+006 
       Octanol/air (Koa) model:  1.04E+003 
   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 =  41.1161 E-12 cm3/molecule-sec
      Half-Life =     0.260 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.122 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    :  2.42E+005
      Log Koc:  5.384 

 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 = 0.767 (BCF = 5.85)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  4.69E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.765E+012  hours   (1.152E+011 days)
    Half-Life from Model Lake : 3.016E+013  hours   (1.257E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       0.128           6.24         1000       
   Water     28.4            1.44e+003    1000       
   Soil      71.4            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 1.34e+003 hr

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