ChemSpider 2D Image | N-(Hexadecylsulfonyl)-L-tryptophan | C27H44N2O4S

N-(Hexadecylsulfonyl)-L-tryptophan

  • Molecular FormulaC27H44N2O4S
  • Average mass492.714 Da
  • Monoisotopic mass492.302185 Da
  • ChemSpider ID8453692

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

L-Tryptophan, N-(hexadecylsulfonyl)- [ACD/Index Name]
N-(Hexadecylsulfonyl)-L-tryptophan [ACD/IUPAC Name]
N-(Hexadecylsulfonyl)-L-tryptophan [German] [ACD/IUPAC Name]
N-(Hexadécylsulfonyl)-L-tryptophane [French] [ACD/IUPAC 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: 663.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.5±3.0 kJ/mol
Flash Point: 354.9±34.3 °C
Index of Refraction: 1.550
Molar Refractivity: 140.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 1
ACD/LogP: 8.79
ACD/LogD (pH 5.5): 6.23
ACD/BCF (pH 5.5): 8811.62
ACD/KOC (pH 5.5): 5002.18
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 453.32
ACD/KOC (pH 7.4): 257.34
Polar Surface Area: 108 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 440.2±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) =  8.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-015  (Modified Grain method)
    Subcooled liquid VP: 2.27E-012 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):  0.0001966
       log Kow used: 8.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012095 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.50E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.530E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.20  (KowWin est)
  Log Kaw used:  -10.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7488
   Biowin2 (Non-Linear Model)     :   0.2841
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6984  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7230  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1038
   Biowin6 (MITI Non-Linear Model):   0.0235
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2506
 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):  3.03E-010 Pa (2.27E-012 mm Hg)
  Log Koa (Koawin est  ): 18.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91E+003 
       Octanol/air (Koa) model:  1.12E+006 
   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 = 246.9591 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.520 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    :  3.822E+006
      Log Koc:  6.582 

 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 = 1.000 (BCF = 10)
       log Kow used: 8.20 (estimated)

 Volatilization from Water:
    Henry LC:  8.5E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.529E+009  hours   (6.371E+007 days)
    Half-Life from Model Lake : 1.668E+010  hours   (6.95E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.015           1.04         1000       
   Water     1.9             900          1000       
   Soil      28.8            1.8e+003     1000       
   Sediment  69.3            8.1e+003     0          
     Persistence Time: 3.14e+003 hr

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