ChemSpider 2D Image | METHYL P-TOLUENESULFONYL-L-ARGININATE | C14H22N4O4S

METHYL P-TOLUENESULFONYL-L-ARGININATE

  • Molecular FormulaC14H22N4O4S
  • Average mass342.414 Da
  • Monoisotopic mass342.136169 Da
  • ChemSpider ID1266941

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

901-47-3 [RN]
Arginine, N2-[(4-methylphenyl)sulfonyl]-, methyl ester [ACD/Index Name]
L-Arginine, N2-((4-methylphenyl)sulfonyl)-, methyl ester
Methyl N2-[(4-methylphenyl)sulfonyl]argininate [ACD/IUPAC Name]
METHYL P-TOLUENESULFONYL-L-ARGININATE
Methyl-N2-[(4-methylphenyl)sulfonyl]argininat [German] [ACD/IUPAC Name]
N2-[(4-Méthylphényl)sulfonyl]argininate de méthyle [French] [ACD/IUPAC Name]
(S)-5-Guanidino-2-(toluene-4-sulfonylamino)-pentanoic acid methyl ester
(S)-methyl 5-guanidino-2-(4-methylphenylsulfonamido)pentanoate
[901-47-3] [RN]
More...

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

1H7BKF44U1 [DBID]
UNII:1H7BKF44U1 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      An <stereo>L</stereo>-arginine ester that is methyl <stereo>L</stereo>-argininate in which one of the hydrogens attached to the <locant>alpha</locant>-nitrogen is substituted by a tosyl group. ChEBI CHEBI:62167
      An L-arginine ester that is methyl L-argininate in which one of the hydrogens attached to the alpha-nitrogen is substituted by a tosyl group. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:62167, CHEBI:62167

    • Bio Activity:

      APC MedChem Express HY-13255
      Cell Cycle/DNA Damage MedChem Express HY-13255
      Cell Cycle/DNA Damage; MedChem Express HY-13255
      TAME is a small molecule anaphase-promoting complex/cyclosome (APC) inhibitor.; ; IC50 Value: 12 ?M ( inhibits cyclin proteolysis in mitotic Xenopus egg extract); Target: APC; in vitro: TAME at concentration of 1-200 ?M arrests interphase extract treated with recombinant cyclin B1/Cdc2 complex in mitosis, with stable cyclin B1 and phosphorylated Cdc27. MedChem Express HY-13255

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

Density: 1.3±0.1 g/cm3
Boiling Point: 516.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 266.1±32.9 °C
Index of Refraction: 1.591
Molar Refractivity: 86.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 0.77
ACD/LogD (pH 5.5): -1.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 143 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 52.2±7.0 dyne/cm
Molar Volume: 254.8±7.0 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) =  0.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-009  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  3077
       log Kow used: 0.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93106 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.93E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.991E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.41  (KowWin est)
  Log Kaw used:  -14.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8134
   Biowin2 (Non-Linear Model)     :   0.9428
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5078  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5141  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2095
   Biowin6 (MITI Non-Linear Model):   0.0513
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0870
 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):  1.35E-005 Pa (1.01E-007 mm Hg)
  Log Koa (Koawin est  ): 14.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.223 
       Octanol/air (Koa) model:  195 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.889 
       Mackay model           :  0.947 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.2962 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.364 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.918 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5783
      Log Koc:  3.762 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.735E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.656  years  
  Kb Half-Life at pH 7:     126.559  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.41 (estimated)

 Volatilization from Water:
    Henry LC:  7.93E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.366E+013  hours   (5.693E+011 days)
    Half-Life from Model Lake :  1.49E+014  hours   (6.21E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.38e-008       4.73         1000       
   Water     44.8            900          1000       
   Soil      55.2            1.8e+003     1000       
   Sediment  0.0881          8.1e+003     0          
     Persistence Time: 995 hr

Click to predict properties on the Chemicalize site


Advertisement