ChemSpider 2D Image | Z-GLY-PRO-AMC | C25H25N3O6

Z-GLY-PRO-AMC

  • Molecular FormulaC25H25N3O6
  • Average mass463.483 Da
  • Monoisotopic mass463.174347 Da
  • ChemSpider ID111802

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

68542-93-8 [RN]
L-Prolinamide, N-[(phenylmethoxy)carbonyl]glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)- [ACD/Index Name]
N-[(Benzyloxy)carbonyl]glycyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)-L-prolinamid [German] [ACD/IUPAC Name]
N-[(Benzyloxy)carbonyl]glycyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)-L-prolinamide [ACD/IUPAC Name]
N-[(Benzyloxy)carbonyl]glycyl-N-(4-méthyl-2-oxo-2H-chromén-7-yl)-L-prolinamide [French] [ACD/IUPAC Name]
Z-GLY-PRO-AMC
7-(N-Benzyloxycarbonyl-glycyl-prolyl-amido)-4-methylcoumarin
benzyl N-[2-[(2S)-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
BENZYL N-{2-[(2S)-2-[(4-METHYL-2-OXOCHROMEN-7-YL)CARBAMOYL]PYRROLIDIN-1-YL]-2-OXOETHYL}CARBAMATE
GLYCYL-L-PROLINE 4-METHYL-COUMARYL-7-AMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

96280_FLUKA [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 770.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 112.2±3.0 kJ/mol
    Flash Point: 420.0±32.9 °C
    Index of Refraction: 1.636
    Molar Refractivity: 122.3±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.97
    ACD/LogD (pH 5.5): 2.76
    ACD/BCF (pH 5.5): 73.40
    ACD/KOC (pH 5.5): 753.51
    ACD/LogD (pH 7.4): 2.76
    ACD/BCF (pH 7.4): 73.39
    ACD/KOC (pH 7.4): 753.40
    Polar Surface Area: 114 Å2
    Polarizability: 48.5±0.5 10-24cm3
    Surface Tension: 63.1±3.0 dyne/cm
    Molar Volume: 341.3±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) =  0.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  695.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-016  (Modified Grain method)
    Subcooled liquid VP: 2.17E-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):  31.2
       log Kow used: 0.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1282.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.17E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.206E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.33  (KowWin est)
  Log Kaw used:  -15.426  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.756
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3290
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1820  (months      )
   Biowin4 (Primary Survey Model) :   4.0174  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0184
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0624
 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):  2.89E-011 Pa (2.17E-013 mm Hg)
  Log Koa (Koawin est  ): 15.756
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E+005 
       Octanol/air (Koa) model:  1.4E+003 
   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 = 193.0244 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.665 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.075000 E-17 cm3/molecule-sec
      Half-Life =     0.189 Days (at 7E11 mol/cm3)
      Half-Life =      4.527 Hrs
   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    :  4.725E+004
      Log Koc:  4.674 

 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: 0.33 (estimated)

 Volatilization from Water:
    Henry LC:  9.17E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.375E+014  hours   (5.727E+012 days)
    Half-Life from Model Lake :   1.5E+015  hours   (6.248E+013 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       0.000982        1.03         1000       
   Water     48.1            1.44e+003    1000       
   Soil      51.8            2.88e+003    1000       
   Sediment  0.0954          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


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