ChemSpider 2D Image | Tosyl-L-lysine chloromethyl ketone | C14H21ClN2O3S

Tosyl-L-lysine chloromethyl ketone

  • Molecular FormulaC14H21ClN2O3S
  • Average mass332.846 Da
  • Monoisotopic mass332.096130 Da
  • ChemSpider ID65880

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2364-87-6 [RN]
Benzenesulfonamide, N-[(1S)-5-amino-1-(2-chloroacetyl)pentyl]-4-methyl- [ACD/Index Name]
N-[(1S)-5-amino-1-(chloroacetyl)pentyl]-4-methylbenzenesulfonamide
N-[(3S)-7-Amino-1-chlor-2-oxo-3-heptanyl]-4-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
N-[(3S)-7-Amino-1-chloro-2-oxo-3-heptanyl]-4-methylbenzenesulfonamide [ACD/IUPAC Name]
N-[(3S)-7-Amino-1-chloro-2-oxo-3-heptanyl]-4-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
Tosyl-L-lysine chloromethyl ketone
(-)-1-Chloro-3-tosylamido-7-amino-2-heptanone
(3S)-7-amino-1-chloro-S-(4-methylphenyl)-2-oxoheptane-3-sulfonamido
4238-41-9 [RN]
More...

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

AIDS042745 [DBID]
AIDS-042745 [DBID]
BRN 2885388 [DBID]
C00896 [DBID]
Lopac-T-7254 [DBID]
NCGC00016045-01 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 509.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 262.1±32.9 °C
Index of Refraction: 1.546
Molar Refractivity: 84.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): -1.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 98 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 267.9±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.42E-009  (Modified Grain method)
    Subcooled liquid VP: 2.66E-007 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):  2555
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3045.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.576E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -10.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6930
   Biowin2 (Non-Linear Model)     :   0.0881
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2176  (months      )
   Biowin4 (Primary Survey Model) :   3.2194  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1448
   Biowin6 (MITI Non-Linear Model):   0.0129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1826
 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):  3.55E-005 Pa (2.66E-007 mm Hg)
  Log Koa (Koawin est  ): 11.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0846 
       Octanol/air (Koa) model:  0.218 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.753 
       Mackay model           :  0.871 
       Octanol/air (Koa) model:  0.946 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.1247 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.247 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.812 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3108
      Log Koc:  3.493 

 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 = 0.649 (BCF = 4.453)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.891E+008  hours   (2.871E+007 days)
    Half-Life from Model Lake : 7.518E+009  hours   (3.132E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       6.72e-005       4.49         1000       
   Water     28.9            1.44e+003    1000       
   Soil      71              2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.67e+003 hr

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