ChemSpider 2D Image | Glycyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)-L-prolinamide | C17H19N3O4

Glycyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)-L-prolinamide

  • Molecular FormulaC17H19N3O4
  • Average mass329.350 Da
  • Monoisotopic mass329.137543 Da
  • ChemSpider ID111756
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

Glycyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)-L-prolinamid [German] [ACD/IUPAC Name]
Glycyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)-L-prolinamide [ACD/IUPAC Name]
Glycyl-N-(4-méthyl-2-oxo-2H-chromén-7-yl)-L-prolinamide [French] [ACD/IUPAC Name]
L-Prolinamide, glycyl-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)- [ACD/Index Name]
(2S)-1-(2-AMINOACETYL)-N-(4-METHYL-2-OXOCHROMEN-7-YL)PYRROLIDINE-2-CARBOXAMIDE
67341-40-6 [RN]
Glycylprolyl-4-methylcoumaryl-7-amide
Gly-pro-4-methylcoumaryl-7-amide
Gly-pro-mca
H - GLY - PRO - AMC

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

Density: 1.4±0.1 g/cm3
Boiling Point: 641.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.6±3.0 kJ/mol
Flash Point: 341.5±31.5 °C
Index of Refraction: 1.646
Molar Refractivity: 86.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.58
ACD/LogD (pH 5.5): -1.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.03
Polar Surface Area: 102 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 67.1±3.0 dyne/cm
Molar Volume: 238.9±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) =  -1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-012  (Modified Grain method)
    Subcooled liquid VP: 4.11E-010 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):  8844
       log Kow used: -1.57 (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:
       Acrylates
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.90E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.085E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.57  (KowWin est)
  Log Kaw used:  -12.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3391
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5276  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0557  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5088
   Biowin6 (MITI Non-Linear Model):   0.1294
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6188
 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):  5.48E-008 Pa (4.11E-010 mm Hg)
  Log Koa (Koawin est  ): 10.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  54.7 
       Octanol/air (Koa) model:  0.0163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.566 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.2570 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 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    :  1224
      Log Koc:  3.088 

 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: -1.57 (estimated)

 Volatilization from Water:
    Henry LC:  9.9E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.073E+011  hours   (4.472E+009 days)
    Half-Life from Model Lake : 1.171E+012  hours   (4.879E+010 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       0.000492        0.987        1000       
   Water     46.5            900          1000       
   Soil      53.4            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 969 hr




                    

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