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Search term: MF = 'C_{23}H_{39}NO_{5}S'
ChemSpider 2D Image | (2S)-3-Methyl-2-{[(4-methylphenyl)sulfonyl]amino}butyl (2S,3R)-3-hydroxy-2-methyldecanoate | C23H39NO5S

(2S)-3-Methyl-2-{[(4-methylphenyl)sulfonyl]amino}butyl (2S,3R)-3-hydroxy-2-methyldecanoate

  • Molecular FormulaC23H39NO5S
  • Average mass441.625 Da
  • Monoisotopic mass441.254883 Da
  • ChemSpider ID9387940

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S)-3-Methyl-2-{[(4-methylphenyl)sulfonyl]amino}butyl (2S,3R)-3-hydroxy-2-methyldecanoate [ACD/IUPAC Name]
(2S)-3-Methyl-2-{[(4-methylphenyl)sulfonyl]amino}butyl-(2S,3R)-3-hydroxy-2-methyldecanoat [German] [ACD/IUPAC Name]
(2S,3R)-3-Hydroxy-2-méthyldécanoate de (2S)-3-méthyl-2-{[(4-méthylphényl)sulfonyl]amino}butyle [French] [ACD/IUPAC Name]
Decanoic acid, 3-hydroxy-2-methyl-, (2S)-3-methyl-2-[[(4-methylphenyl)sulfonyl]amino]butyl ester, (2S,3R)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 566.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.5±3.0 kJ/mol
Flash Point: 296.4±32.9 °C
Index of Refraction: 1.508
Molar Refractivity: 121.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 5.74
ACD/BCF (pH 5.5): 13466.34
ACD/KOC (pH 5.5): 31426.97
ACD/LogD (pH 7.4): 5.74
ACD/BCF (pH 7.4): 13447.75
ACD/KOC (pH 7.4): 31383.59
Polar Surface Area: 101 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 406.4±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) =  5.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-013  (Modified Grain method)
    Subcooled liquid VP: 3.07E-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):  0.03066
       log Kow used: 5.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30552 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.54E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.245E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.55  (KowWin est)
  Log Kaw used:  -9.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0333
   Biowin2 (Non-Linear Model)     :   0.9873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7469  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7695  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1224
   Biowin6 (MITI Non-Linear Model):   0.0356
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7303
 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):  4.09E-009 Pa (3.07E-011 mm Hg)
  Log Koa (Koawin est  ): 15.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  733 
       Octanol/air (Koa) model:  601 
   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 =  52.7798 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.432 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    :  1.808E+004
      Log Koc:  4.257 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.383E-002  L/mol-sec
  Kb Half-Life at pH 8:     336.653  days   
  Kb Half-Life at pH 7:       9.217  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.923 (BCF = 837.9)
       log Kow used: 5.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.476E+008  hours   (1.448E+007 days)
    Half-Life from Model Lake : 3.792E+009  hours   (1.58E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              88.88  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.13  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       0.0785          4.86         1000       
   Water     6.35            900          1000       
   Soil      48.9            1.8e+003     1000       
   Sediment  44.6            8.1e+003     0          
     Persistence Time: 2.14e+003 hr

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