ChemSpider 2D Image | 4-Butyl-6-chloro-2-oxo-2H-chromen-7-yl N-[(4-methylphenyl)sulfonyl]-L-alaninate | C23H24ClNO6S

4-Butyl-6-chloro-2-oxo-2H-chromen-7-yl N-[(4-methylphenyl)sulfonyl]-L-alaninate

  • Molecular FormulaC23H24ClNO6S
  • Average mass477.958 Da
  • Monoisotopic mass477.101288 Da
  • ChemSpider ID1383554

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

4-Butyl-6-chlor-2-oxo-2H-chromen-7-yl-N-[(4-methylphenyl)sulfonyl]-L-alaninat [German] [ACD/IUPAC Name]
4-Butyl-6-chloro-2-oxo-2H-chromen-7-yl N-[(4-methylphenyl)sulfonyl]-L-alaninate [ACD/IUPAC Name]
L-Alanine, N-[(4-methylphenyl)sulfonyl]-, 4-butyl-6-chloro-2-oxo-2H-1-benzopyran-7-yl ester [ACD/Index Name]
N-[(4-Méthylphényl)sulfonyl]-L-alaninate de 4-butyl-6-chloro-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
(4-butyl-6-chloro-2-oxochromen-7-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
(S)-4-butyl-6-chloro-2-oxo-2H-chromen-7-yl 2-(4-methylphenylsulfonamido)propanoate
1173663-30-3 [RN]
4-BUTYL-6-CHLORO-2-OXO-2H-CHROMEN-7-YL (2S)-2-(4-METHYLBENZENESULFONAMIDO)PROPANOATE
4-BUTYL-6-CHLORO-2-OXOCHROMEN-7-YL (2S)-2-(4-METHYLBENZENESULFONAMIDO)PROPANOATE
AC1LXC2U

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

ZINC02092514 [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: 648.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.6±3.0 kJ/mol
    Flash Point: 345.8±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: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.03
    ACD/LogD (pH 5.5): 5.08
    ACD/BCF (pH 5.5): 4280.68
    ACD/KOC (pH 5.5): 13833.90
    ACD/LogD (pH 7.4): 5.06
    ACD/BCF (pH 7.4): 4059.86
    ACD/KOC (pH 7.4): 13120.29
    Polar Surface Area: 107 Å2
    Polarizability: 48.0±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 363.4±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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.3E-014  (Modified Grain method)
    Subcooled liquid VP: 2.83E-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):  0.02314
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027553 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.36E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.712E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -8.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.886
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8490
   Biowin2 (Non-Linear Model)     :   0.9917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4402  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6513  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1792
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8051
 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):  3.77E-009 Pa (2.83E-011 mm Hg)
  Log Koa (Koawin est  ): 13.886
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  795 
       Octanol/air (Koa) model:  18.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.9733 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.058 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 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    :  1.026E+005
      Log Koc:  5.011 

 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 = 3.476 (BCF = 2992)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  8.36E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.531E+007  hours   (6.38E+005 days)
    Half-Life from Model Lake :  1.67E+008  hours   (6.96E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              87.19  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.45  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       0.0364          1.52         1000       
   Water     7.77            900          1000       
   Soil      49.6            1.8e+003     1000       
   Sediment  42.5            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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