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Search term: MF = 'C_{26}H_{26}N_{4}O_{4}S'
ChemSpider 2D Image | Ethyl N-[(2-methyl-5-{4-[(2-methylphenyl)amino]-1-phthalazinyl}phenyl)sulfonyl]glycinate | C26H26N4O4S

Ethyl N-[(2-methyl-5-{4-[(2-methylphenyl)amino]-1-phthalazinyl}phenyl)sulfonyl]glycinate

  • Molecular FormulaC26H26N4O4S
  • Average mass490.574 Da
  • Monoisotopic mass490.167480 Da
  • ChemSpider ID2884244

More details:

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

Ethyl N-[(2-methyl-5-{4-[(2-methylphenyl)amino]-1-phthalazinyl}phenyl)sulfonyl]glycinate [ACD/IUPAC Name]
ethyl N-[(2-methyl-5-{4-[(2-methylphenyl)amino]phthalazin-1-yl}phenyl)sulfonyl]glycinate
Ethyl-N-[(2-methyl-5-{4-[(2-methylphenyl)amino]-1-phthalazinyl}phenyl)sulfonyl]glycinat [German] [ACD/IUPAC Name]
Glycine, N-[[2-methyl-5-[4-[(2-methylphenyl)amino]-1-phthalazinyl]phenyl]sulfonyl]-, ethyl ester [ACD/Index Name]
N-[(2-Méthyl-5-{4-[(2-méthylphényl)amino]-1-phtalazinyl}phényl)sulfonyl]glycinate d'éthyle [French] [ACD/IUPAC Name]
[2-Methyl-5-(4-o-tolylamino-phthalazin-1-yl)-benzenesulfonylamino]-acetic acid ethyl ester
375834-20-1 [RN]
ETHYL 2-(2-METHYL-5-{4-[(2-METHYLPHENYL)AMINO]PHTHALAZIN-1-YL}BENZENESULFONAMIDO)ACETATE
ethyl 2-[[2-methyl-5-[4-(2-methylanilino)phthalazin-1-yl]phenyl]sulfonylamino]acetate
ethyl N-[(2-methyl-5-{(4E)-4-[(2-methylphenyl)imino]-3,4-dihydrophthalazin-1-yl}phenyl)sulfonyl]glycinate

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

ZINC02297967 [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: 705.4±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 103.2±3.0 kJ/mol
    Flash Point: 380.4±35.7 °C
    Index of Refraction: 1.634
    Molar Refractivity: 135.1±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.83
    ACD/LogD (pH 5.5): 4.76
    ACD/BCF (pH 5.5): 2328.48
    ACD/KOC (pH 5.5): 8411.87
    ACD/LogD (pH 7.4): 4.81
    ACD/BCF (pH 7.4): 2570.67
    ACD/KOC (pH 7.4): 9286.79
    Polar Surface Area: 119 Å2
    Polarizability: 53.5±0.5 10-24cm3
    Surface Tension: 58.1±3.0 dyne/cm
    Molar Volume: 377.5±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  710.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.46E-017  (Modified Grain method)
    Subcooled liquid VP: 8.81E-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):  0.07159
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30441 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.54E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.923E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -14.645  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5638
   Biowin2 (Non-Linear Model)     :   0.3473
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9706  (months      )
   Biowin4 (Primary Survey Model) :   3.1235  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2887
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0907
 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):  1.17E-011 Pa (8.81E-014 mm Hg)
  Log Koa (Koawin est  ): 19.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55E+005 
       Octanol/air (Koa) model:  6.1E+006 
   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 = 209.8941 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.612 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    :  3.016E+005
      Log Koc:  5.479 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.548E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.182  days   
  Kb Half-Life at pH 7:      51.818  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.961 (BCF = 914.2)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  5.54E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.341E+013  hours   (9.753E+011 days)
    Half-Life from Model Lake : 2.554E+014  hours   (1.064E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       0.00471         1.22         1000       
   Water     7.6             1.44e+003    1000       
   Soil      79.1            2.88e+003    1000       
   Sediment  13.3            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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