ChemSpider 2D Image | 4-Oxo-3-phenoxy-4H-chromen-7-yl N-[(4-methylphenyl)sulfonyl]glycinate | C24H19NO7S

4-Oxo-3-phenoxy-4H-chromen-7-yl N-[(4-methylphenyl)sulfonyl]glycinate

  • Molecular FormulaC24H19NO7S
  • Average mass465.475 Da
  • Monoisotopic mass465.088226 Da
  • ChemSpider ID1029007

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

4-Oxo-3-phenoxy-4H-chromen-7-yl N-[(4-methylphenyl)sulfonyl]glycinate [ACD/IUPAC Name]
4-Oxo-3-phenoxy-4H-chromen-7-yl-N-[(4-methylphenyl)sulfonyl]glycinat [German] [ACD/IUPAC Name]
Glycine, N-[(4-methylphenyl)sulfonyl]-, 4-oxo-3-phenoxy-4H-1-benzopyran-7-yl ester [ACD/Index Name]
N-[(4-Méthylphényl)sulfonyl]glycinate de 4-oxo-3-phénoxy-4H-chromén-7-yle [French] [ACD/IUPAC Name]
(Toluene-4-sulfonylamino)-acetic acid 4-oxo-3-phenoxy-4H-chromen-7-yl ester
301675-36-5 [RN]
4-oxo-3-phenoxy-4H-chromen-7-yl {[(4-methylphenyl)sulfonyl]amino}acetate
4-OXO-3-PHENOXY-4H-CHROMEN-7-YL 2-(4-METHYLBENZENESULFONAMIDO)ACETATE
4-oxo-3-phenoxy-4H-chromen-7-yl 2-(4-methylphenylsulfonamido)acetate
4-OXO-3-PHENOXYCHROMEN-7-YL 2-(4-METHYLBENZENESULFONAMIDO)ACETATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/36707012 [DBID]
ZINC00998280 [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: 640.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.6±3.0 kJ/mol
    Flash Point: 341.3±34.3 °C
    Index of Refraction: 1.636
    Molar Refractivity: 119.5±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.59
    ACD/LogD (pH 5.5): 3.83
    ACD/BCF (pH 5.5): 477.84
    ACD/KOC (pH 5.5): 2879.61
    ACD/LogD (pH 7.4): 3.80
    ACD/BCF (pH 7.4): 449.84
    ACD/KOC (pH 7.4): 2710.88
    Polar Surface Area: 116 Å2
    Polarizability: 47.4±0.5 10-24cm3
    Surface Tension: 57.9±3.0 dyne/cm
    Molar Volume: 333.5±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.02E-014  (Modified Grain method)
    Subcooled liquid VP: 2.73E-011 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):  1.876
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.921 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.965E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -9.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.133
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6743
   Biowin2 (Non-Linear Model)     :   0.7721
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1686  (months      )
   Biowin4 (Primary Survey Model) :   3.3866  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1751
   Biowin6 (MITI Non-Linear Model):   0.0112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7438
 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):  3.64E-009 Pa (2.73E-011 mm Hg)
  Log Koa (Koawin est  ): 13.133
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  824 
       Octanol/air (Koa) model:  3.33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.9273 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.581 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.860000 E-17 cm3/molecule-sec
      Half-Life =     0.616 Days (at 7E11 mol/cm3)
      Half-Life =     14.787 Hrs
   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    :  2123
      Log Koc:  3.327 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.008E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.995  days   
  Kb Half-Life at pH 7:      39.947  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.826 (BCF = 67.06)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.683E+008  hours   (1.534E+007 days)
    Half-Life from Model Lake : 4.018E+009  hours   (1.674E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       0.0293          1.08         1000       
   Water     14.6            1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  0.721           1.3e+004     0          
     Persistence Time: 1.63e+003 hr

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