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Search term: MF = 'C_{17}H_{27}NO_{4}S'
ChemSpider 2D Image | Butyl N-[(4-methylphenyl)sulfonyl]leucinate | C17H27NO4S

Butyl N-[(4-methylphenyl)sulfonyl]leucinate

  • Molecular FormulaC17H27NO4S
  • Average mass341.466 Da
  • Monoisotopic mass341.166077 Da
  • ChemSpider ID2951458

More details:

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

Butyl N-[(4-methylphenyl)sulfonyl]leucinate [ACD/IUPAC Name]
Butyl-N-[(4-methylphenyl)sulfonyl]leucinat [German] [ACD/IUPAC Name]
Leucine, N-[(4-methylphenyl)sulfonyl]-, butyl ester [ACD/Index Name]
N-[(4-Méthylphényl)sulfonyl]leucinate de butyle [French] [ACD/IUPAC Name]
1008374-28-4 [RN]
butyl 4-methyl-2-(4-methylphenylsulfonamido)pentanoate
butyl 4-methyl-2-[(4-methylbenzene)sulfonamido]pentanoate
butyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 449.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.8±3.0 kJ/mol
    Flash Point: 225.7±31.5 °C
    Index of Refraction: 1.507
    Molar Refractivity: 92.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.88
    ACD/LogD (pH 5.5): 4.33
    ACD/BCF (pH 5.5): 1141.67
    ACD/KOC (pH 5.5): 5372.34
    ACD/LogD (pH 7.4): 4.32
    ACD/BCF (pH 7.4): 1124.61
    ACD/KOC (pH 7.4): 5292.07
    Polar Surface Area: 81 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 38.9±3.0 dyne/cm
    Molar Volume: 309.1±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.87E-008  (Modified Grain method)
    Subcooled liquid VP: 1.52E-006 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):  1.754
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3995 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.504E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -4.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9223
   Biowin2 (Non-Linear Model)     :   0.9906
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8083  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7846  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2119
   Biowin6 (MITI Non-Linear Model):   0.0744
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5297
 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):  0.000203 Pa (1.52E-006 mm Hg)
  Log Koa (Koawin est  ): 9.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0148 
       Octanol/air (Koa) model:  0.000276 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.348 
       Mackay model           :  0.542 
       Octanol/air (Koa) model:  0.0216 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.8048 E-12 cm3/molecule-sec
      Half-Life =     0.636 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.445 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.025E+004
      Log Koc:  4.011 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.757E-005  L/mol-sec
  Kb Half-Life at pH 8:     796.511  years  
  Kb Half-Life at pH 7:    7965.115  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.545 (BCF = 351.1)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3067  hours   (127.8 days)
    Half-Life from Model Lake : 3.361E+004  hours   (1400 days)

 Removal In Wastewater Treatment:
    Total removal:              40.47  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.826           15.3         1000       
   Water     20.6            360          1000       
   Soil      74.5            720          1000       
   Sediment  4.15            3.24e+003    0          
     Persistence Time: 560 hr

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