ChemSpider 2D Image | 4-Ethyl-8-methyl-2-oxo-2H-chromen-7-yl N-[(4-chlorophenyl)sulfonyl]-L-valinate | C23H24ClNO6S

4-Ethyl-8-methyl-2-oxo-2H-chromen-7-yl N-[(4-chlorophenyl)sulfonyl]-L-valinate

  • Molecular FormulaC23H24ClNO6S
  • Average mass477.958 Da
  • Monoisotopic mass477.101288 Da
  • ChemSpider ID1399850

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

4-Ethyl-8-methyl-2-oxo-2H-chromen-7-yl N-[(4-chlorophenyl)sulfonyl]-L-valinate [ACD/IUPAC Name]
4-Ethyl-8-methyl-2-oxo-2H-chromen-7-yl-N-[(4-chlorphenyl)sulfonyl]-L-valinat [German] [ACD/IUPAC Name]
L-Valine, N-[(4-chlorophenyl)sulfonyl]-, 4-ethyl-8-methyl-2-oxo-2H-1-benzopyran-7-yl ester [ACD/Index Name]
N-[(4-Chlorophényl)sulfonyl]-L-valinate de 4-éthyl-8-méthyl-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
(4-ethyl-8-methyl-2-oxochromen-7-yl) (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
(S)-4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl 2-(4-chlorophenylsulfonamido)-3-methylbutanoate
2-(4-Chloro-benzenesulfonylamino)-3-methyl-butyric acid 4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl ester
4-ETHYL-8-METHYL-2-OXO-2H-CHROMEN-7-YL (2S)-2-(4-CHLOROBENZENESULFONAMIDO)-3-METHYLBUTANOATE
4-ETHYL-8-METHYL-2-OXOCHROMEN-7-YL (2S)-2-(4-CHLOROBENZENESULFONAMIDO)-3-METHYLBUTANOATE
4-ethyl-8-methyl-2-oxochromen-7-yl (2S)-2-{[(4-chlorophenyl)sulfonyl]amino}-3-methylbutanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02124859 [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: 629.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.2±3.0 kJ/mol
    Flash Point: 334.7±34.3 °C
    Index of Refraction: 1.580
    Molar Refractivity: 121.0±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.92
    ACD/LogD (pH 5.5): 5.02
    ACD/BCF (pH 5.5): 3861.84
    ACD/KOC (pH 5.5): 12844.21
    ACD/LogD (pH 7.4): 4.94
    ACD/BCF (pH 7.4): 3221.10
    ACD/KOC (pH 7.4): 10713.14
    Polar Surface Area: 107 Å2
    Polarizability: 48.0±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 363.8±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-013  (Modified Grain method)
    Subcooled liquid VP: 5.98E-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):  0.3094
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2034 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.58E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.191E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -6.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.670
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6859
   Biowin2 (Non-Linear Model)     :   0.9141
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2168  (months      )
   Biowin4 (Primary Survey Model) :   3.4507  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0150
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4488
 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):  7.97E-009 Pa (5.98E-011 mm Hg)
  Log Koa (Koawin est  ): 10.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  376 
       Octanol/air (Koa) model:  0.0115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.479 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 260.2397 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.592 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.530000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.612 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    :  5.694E+004
      Log Koc:  4.755 

 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 = 2.460 (BCF = 288.7)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.945E+005  hours   (8105 days)
    Half-Life from Model Lake : 2.122E+006  hours   (8.843E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.0192          0.716        1000       
   Water     13              1.44e+003    1000       
   Soil      82              2.88e+003    1000       
   Sediment  4.97            1.3e+004     0          
     Persistence Time: 1.72e+003 hr

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