ChemSpider 2D Image | 2-(3-Chlorophenyl)-2-oxoethyl N-[(2,3,5,6-tetramethylphenyl)sulfonyl]-L-alaninate | C21H24ClNO5S

2-(3-Chlorophenyl)-2-oxoethyl N-[(2,3,5,6-tetramethylphenyl)sulfonyl]-L-alaninate

  • Molecular FormulaC21H24ClNO5S
  • Average mass437.937 Da
  • Monoisotopic mass437.106384 Da
  • ChemSpider ID1831232

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-(3-Chlorophenyl)-2-oxoethyl N-[(2,3,5,6-tetramethylphenyl)sulfonyl]-L-alaninate [ACD/IUPAC Name]
2-(3-Chlorphenyl)-2-oxoethyl-N-[(2,3,5,6-tetramethylphenyl)sulfonyl]-L-alaninat [German] [ACD/IUPAC Name]
L-Alanine, N-[(2,3,5,6-tetramethylphenyl)sulfonyl]-, 2-(3-chlorophenyl)-2-oxoethyl ester [ACD/Index Name]
N-[(2,3,5,6-Tétraméthylphényl)sulfonyl]-L-alaninate de 2-(3-chlorophényl)-2-oxoéthyle [French] [ACD/IUPAC Name]

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

ZINC03336961 [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: 596.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.9±3.0 kJ/mol
Flash Point: 314.7±32.9 °C
Index of Refraction: 1.562
Molar Refractivity: 112.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.86
ACD/LogD (pH 5.5): 4.90
ACD/BCF (pH 5.5): 3113.22
ACD/KOC (pH 5.5): 11015.42
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 3048.04
ACD/KOC (pH 7.4): 10784.78
Polar Surface Area: 98 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 346.4±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-011  (Modified Grain method)
    Subcooled liquid VP: 2.71E-009 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):  0.2707
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.60733 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.06E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.512E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -8.606  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.076
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7563
   Biowin2 (Non-Linear Model)     :   0.6703
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8431  (months      )
   Biowin4 (Primary Survey Model) :   2.9832  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0830
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9699
 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):  3.61E-007 Pa (2.71E-009 mm Hg)
  Log Koa (Koawin est  ): 13.076
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.3 
       Octanol/air (Koa) model:  2.92 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.2726 E-12 cm3/molecule-sec
      Half-Life =     0.872 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.458 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.536E+004
      Log Koc:  4.186 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.226E-001  L/mol-sec
  Kb Half-Life at pH 8:      11.102  days   
  Kb Half-Life at pH 7:     111.015  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.901 (BCF = 79.67)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  6.06E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.022E+007  hours   (8.424E+005 days)
    Half-Life from Model Lake : 2.206E+008  hours   (9.19E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       0.0798          20.9         1000       
   Water     8.53            1.44e+003    1000       
   Soil      83.5            2.88e+003    1000       
   Sediment  7.85            1.3e+004     0          
     Persistence Time: 2.72e+003 hr

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