ChemSpider 2D Image | N-{2-[(4-Methyl-2-oxo-2H-chromen-7-yl)oxy]propanoyl}glycylglycine | C17H18N2O7

N-{2-[(4-Methyl-2-oxo-2H-chromen-7-yl)oxy]propanoyl}glycylglycine

  • Molecular FormulaC17H18N2O7
  • Average mass362.334 Da
  • Monoisotopic mass362.111389 Da
  • ChemSpider ID2920237

More details:






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

Glycine, N-[2-[(4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]-1-oxopropyl]glycyl- [ACD/Index Name]
N-{2-[(4-Methyl-2-oxo-2H-chromen-7-yl)oxy]propanoyl}glycylglycin [German] [ACD/IUPAC Name]
N-{2-[(4-Methyl-2-oxo-2H-chromen-7-yl)oxy]propanoyl}glycylglycine [ACD/IUPAC Name]
N-{2-[(4-Méthyl-2-oxo-2H-chromén-7-yl)oxy]propanoyl}glycylglycine [French] [ACD/IUPAC Name]
(2-{2-[(4-METHYL-2-OXOCHROMEN-7-YL)OXY]PROPANAMIDO}ACETAMIDO)ACETIC ACID
{2-[2-(4-Methyl-2-oxo-2H-chromen-7-yloxy)-propionylamino]-acetylamino}-acetic acid
2-(2-(2-((4-methyl-2-oxo-2H-chromen-7-yl)oxy)propanamido)acetamido)acetic acid
2-(2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}acetamido)acetic acid
2-[[2-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetyl]amino]acetic acid
2-[[2-[2-(4-methyl-2-oxochromen-7-yl)oxypropanoylamino]acetyl]amino]acetic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 776.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 118.5±3.0 kJ/mol
    Flash Point: 423.3±32.9 °C
    Index of Refraction: 1.576
    Molar Refractivity: 87.7±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.24
    ACD/LogD (pH 5.5): -1.67
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.91
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 131 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 57.0±3.0 dyne/cm
    Molar Volume: 265.0±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) =  -0.99
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  653.92  (Adapted Stein & Brown method)
        Melting Pt (deg C):  284.50  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.77E-015  (Modified Grain method)
        Subcooled liquid VP: 2.82E-012 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):  1801
           log Kow used: -0.99 (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-acid
           Vinyl/Allyl Ethers-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.75E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.980E-019 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.99  (KowWin est)
      Log Kaw used:  -14.145  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.155
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8949
       Biowin2 (Non-Linear Model)     :   0.9894
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7862  (weeks       )
       Biowin4 (Primary Survey Model) :   4.3406  (hours-days  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4875
       Biowin6 (MITI Non-Linear Model):   0.1446
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7654
     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):  3.76E-010 Pa (2.82E-012 mm Hg)
      Log Koa (Koawin est  ): 13.155
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  7.98E+003 
           Octanol/air (Koa) model:  3.51 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.996 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 266.5225 E-12 cm3/molecule-sec
          Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    28.895 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     9.315001 E-17 cm3/molecule-sec
          Half-Life =     0.123 Days (at 7E11 mol/cm3)
          Half-Life =      2.953 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    :  10
          Log Koc:  1.000 
    
     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: -0.99 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.75E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.368E+012  hours   (2.654E+011 days)
        Half-Life from Model Lake : 6.947E+013  hours   (2.895E+012 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       0.0026          0.726        1000       
       Water     39.2            360          1000       
       Soil      60.8            720          1000       
       Sediment  0.0717          3.24e+003    0          
         Persistence Time: 570 hr
    
    
    
    
                        

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