ChemSpider 2D Image | Z-GLY-GLY-PHE-CHLOROMETHYLKETONE | C22H24ClN3O5

Z-GLY-GLY-PHE-CHLOROMETHYLKETONE

  • Molecular FormulaC22H24ClN3O5
  • Average mass445.896 Da
  • Monoisotopic mass445.140442 Da
  • ChemSpider ID8564279

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

35172-59-9 [RN]
Glycinamide, N-[(phenylmethoxy)carbonyl]glycyl-N-[(1S)-3-chloro-2-oxo-1-(phenylmethyl)propyl]- [ACD/Index Name]
N-[(Benzyloxy)carbonyl]glycyl-N-[(2S)-4-chlor-3-oxo-1-phenyl-2-butanyl]glycinamid [German] [ACD/IUPAC Name]
N-[(Benzyloxy)carbonyl]glycyl-N-[(2S)-4-chloro-3-oxo-1-phenyl-2-butanyl]glycinamide [ACD/IUPAC Name]
N-[(Benzyloxy)carbonyl]glycyl-N-[(2S)-4-chloro-3-oxo-1-phényl-2-butanyl]glycinamide [French] [ACD/IUPAC Name]
Z-GLY-GLY-PHE-CHLOROMETHYLKETONE
(S)-Benzyl (2-((2-((4-chloro-3-oxo-1-phenylbutan-2-yl)amino)-2-oxoethyl)amino)-2-oxoethyl)carbamate
benzyl N-[2-[[2-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
N-[(Benzyloxy)carbonyl]glycyl-N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]glycinamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 751.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 109.5±3.0 kJ/mol
    Flash Point: 408.4±32.9 °C
    Index of Refraction: 1.574
    Molar Refractivity: 114.8±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 0
    ACD/LogP: 3.56
    ACD/LogD (pH 5.5): 2.20
    ACD/BCF (pH 5.5): 27.68
    ACD/KOC (pH 5.5): 374.93
    ACD/LogD (pH 7.4): 2.20
    ACD/BCF (pH 7.4): 27.66
    ACD/KOC (pH 7.4): 374.63
    Polar Surface Area: 114 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 51.8±3.0 dyne/cm
    Molar Volume: 348.1±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.55E-016  (Modified Grain method)
    Subcooled liquid VP: 8.37E-013 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):  104.9
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7190.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.782E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -16.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2414
   Biowin2 (Non-Linear Model)     :   0.9929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8322  (months      )
   Biowin4 (Primary Survey Model) :   3.6273  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2175
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4412
 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):  1.12E-010 Pa (8.37E-013 mm Hg)
  Log Koa (Koawin est  ): 18.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.69E+004 
       Octanol/air (Koa) model:  5.78E+005 
   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 =  47.2455 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.717 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    :  2.077E+004
      Log Koc:  4.317 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.611E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.083  years  
  Kb Half-Life at pH 7:      60.826  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.362 (BCF = 2.303)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.965E+015  hours   (2.069E+014 days)
    Half-Life from Model Lake : 5.417E+016  hours   (2.257E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       5.51e-006       5.43         1000       
   Water     37.1            1.44e+003    1000       
   Soil      62.8            2.88e+003    1000       
   Sediment  0.0897          1.3e+004     0          
     Persistence Time: 1.43e+003 hr

    Click to predict properties on the Chemicalize site


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