ChemSpider 2D Image | H-D-Tyr-Pro-Arg-chloromethylketone | C21H31ClN6O4

H-D-Tyr-Pro-Arg-chloromethylketone

  • Molecular FormulaC21H31ClN6O4
  • Average mass466.962 Da
  • Monoisotopic mass466.209534 Da
  • ChemSpider ID112880

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

98833-79-5 [RN]
D-Tyrosyl-N-{(3S)-1-chlor-6-[(diaminomethylen)amino]-2-oxo-3-hexanyl}-L-prolinamid [German] [ACD/IUPAC Name]
D-Tyrosyl-N-{(3S)-1-chloro-6-[(diaminomethylene)amino]-2-oxo-3-hexanyl}-L-prolinamide [ACD/IUPAC Name]
D-Tyrosyl-N-{(3S)-1-chloro-6-[(diaminométhylène)amino]-2-oxo-3-hexanyl}-L-prolinamide [French] [ACD/IUPAC Name]
H-D-Tyr-Pro-Arg-chloromethylketone
L-Prolinamide, D-tyrosyl-N-[(1S)-1-(2-chloroacetyl)-4-[(diaminomethylene)amino]butyl]- [ACD/Index Name]
(2S)-1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(3S)-1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
(2S)-1-[(2R)-2-AMINO-3-(4-HYDROXYPHENYL)PROPANOYL]-N-[(3S)-1-CHLORO-6-[(DIAMINOMETHYLIDENE)AMINO]-2-OXOHEXAN-3-YL]PYRROLIDINE-2-CARBOXAMIDE
(2S)-1-[(2R)-2-AMINO-3-(4-HYDROXYPHENYL)PROPANOYL]-N-[(3S)-6-CARBAMIMIDAMIDO-1-CHLORO-2-OXOHEXAN-3-YL]PYRROLIDINE-2-CARBOXAMIDE
D-Tyr-pro-arg-chloromethyl ketone
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.653
    Molar Refractivity: 118.0±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 8
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 2
    ACD/LogP: 0.57
    ACD/LogD (pH 5.5): -4.15
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.94
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 177 Å2
    Polarizability: 46.8±0.5 10-24cm3
    Surface Tension: 61.4±7.0 dyne/cm
    Molar Volume: 322.3±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) =  -1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  696.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.67E-018  (Modified Grain method)
    Subcooled liquid VP: 1.02E-014 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):  2338
       log Kow used: -1.21 (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 :   7.80E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.016E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.21  (KowWin est)
  Log Kaw used:  -26.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.286
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1653
   Biowin2 (Non-Linear Model)     :   0.8860
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8691  (months      )
   Biowin4 (Primary Survey Model) :   3.4765  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0624
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5000
 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):  1.36E-012 Pa (1.02E-014 mm Hg)
  Log Koa (Koawin est  ): 25.286
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E+006 
       Octanol/air (Koa) model:  4.74E+012 
   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 = 170.6579 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.752 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    :  1.265E+005
      Log Koc:  5.102 

 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: -1.21 (estimated)

 Volatilization from Water:
    Henry LC:  7.8E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.622E+025  hours   (6.759E+023 days)
    Half-Life from Model Lake :  1.77E+026  hours   (7.373E+024 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       1.85e-013       1.5          1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement