ChemSpider 2D Image | S-{2-[(1-Hydroxy-2,2,5,5-tetramethyl-3-pyrrolidinyl)amino]-2-oxoethyl}-L-cysteinyl-L-tyrosinamide | C22H35N5O5S

S-{2-[(1-Hydroxy-2,2,5,5-tetramethyl-3-pyrrolidinyl)amino]-2-oxoethyl}-L-cysteinyl-L-tyrosinamide

  • Molecular FormulaC22H35N5O5S
  • Average mass481.609 Da
  • Monoisotopic mass481.235901 Da
  • ChemSpider ID168419

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

L-Tyrosinamide, S-[2-[(1-hydroxy-2,2,5,5-tetramethyl-3-pyrrolidinyl)amino]-2-oxoethyl]-L-cysteinyl- [ACD/Index Name]
S-{2-[(1-Hydroxy-2,2,5,5-tetramethyl-3-pyrrolidinyl)amino]-2-oxoethyl}-L-cysteinyl-L-tyrosinamid [German] [ACD/IUPAC Name]
S-{2-[(1-Hydroxy-2,2,5,5-tetramethyl-3-pyrrolidinyl)amino]-2-oxoethyl}-L-cysteinyl-L-tyrosinamide [ACD/IUPAC Name]
S-{2-[(1-Hydroxy-2,2,5,5-tétraméthyl-3-pyrrolidinyl)amino]-2-oxoéthyl}-L-cystéinyl-L-tyrosinamide [French] [ACD/IUPAC Name]
(2S)-2-[(2R)-2-AMINO-3-({[(1-HYDROXY-2,2,5,5-TETRAMETHYLPYRROLIDIN-3-YL)CARBAMOYL]METHYL}SULFANYL)PROPANAMIDO]-3-(4-HYDROXYPHENYL)PROPANAMIDE
60112-10-9 [RN]
CID 131881799
L-Tyrosinamide, S-(2-oxo-2-((2,2,5,5-tetramethyl-1-oxy-3-pyrrolidinyl)amino)ethyl)-L-cysteinyl-
S-(((3-(2,2,5,5-Tetramethylpyrrolidine-1-oxy)amino)carbonyl)methyl)-L-cysteinyl-L-tyrosine amide
Tempoacmcta

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

Density: 1.3±0.1 g/cm3
Boiling Point: 825.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 125.8±3.0 kJ/mol
Flash Point: 453.2±34.3 °C
Index of Refraction: 1.627
Molar Refractivity: 128.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 8
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 0.48
ACD/LogD (pH 5.5): -1.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.08
ACD/LogD (pH 7.4): -0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.37
Polar Surface Area: 196 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 68.7±5.0 dyne/cm
Molar Volume: 362.6±5.0 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) =  -1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  834.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.01E-025  (Modified Grain method)
    Subcooled liquid VP: 3.59E-021 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):  1481
       log Kow used: -1.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-032  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.999E-028 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.09  (KowWin est)
  Log Kaw used:  -30.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  29.155
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1052
   Biowin2 (Non-Linear Model)     :   0.9675
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5540  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4767  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0996
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4601
 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):  4.79E-019 Pa (3.59E-021 mm Hg)
  Log Koa (Koawin est  ): 29.155
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.27E+012 
       Octanol/air (Koa) model:  3.51E+016 
   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 = 213.2182 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.602 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.024E+006
      Log Koc:  6.481 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.244E+028  hours   (3.852E+027 days)
    Half-Life from Model Lake : 1.008E+030  hours   (4.202E+028 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       9.88e-011       1.2          1000       
   Water     53.9            4.32e+003    1000       
   Soil      46              8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.51e+003 hr

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