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

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

  • Molecular FormulaC17H18N2O7
  • Average mass362.334 Da
  • Monoisotopic mass362.111389 Da
  • ChemSpider ID1400761

More details:

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

Glycine, N-[2-[(4-ethyl-2-oxo-2H-1-benzopyran-7-yl)oxy]acetyl]glycyl- [ACD/Index Name]
N-{[(4-Ethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}glycylglycin [German] [ACD/IUPAC Name]
N-{[(4-Ethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}glycylglycine [ACD/IUPAC Name]
N-{2-[(4-Éthyl-2-oxo-2H-chromén-7-yl)oxy]acétyl}glycylglycine [French] [ACD/IUPAC Name]
(2-{2-[(4-ETHYL-2-OXOCHROMEN-7-YL)OXY]ACETAMIDO}ACETAMIDO)ACETIC ACID
{2-[2-(4-Ethyl-2-oxo-2H-chromen-7-yloxy)-acetylamino]-acetylamino}-acetic acid
2-(2-(2-((4-ethyl-2-oxo-2H-chromen-7-yl)oxy)acetamido)acetamido)acetic acid
2-(2-{2-[(4-ETHYL-2-OXO-2H-CHROMEN-7-YL)OXY]ACETAMIDO}ACETAMIDO)ACETIC ACID
2-[[2-[[2-(4-ethyl-2-oxochromen-7-yl)oxyacetyl]amino]acetyl]amino]acetic acid
2-{2-[2-(4-ethyl-2-oxochromen-7-yloxy)acetylamino]acetylamino}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: 785.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.9 mmHg at 25°C
    Enthalpy of Vaporization: 119.8±3.0 kJ/mol
    Flash Point: 428.6±32.9 °C
    Index of Refraction: 1.575
    Molar Refractivity: 87.7±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.43
    ACD/LogD (pH 5.5): -1.62
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.86
    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: 265.7±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) =  0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  665.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-015  (Modified Grain method)
    Subcooled liquid VP: 1.4E-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):  2214
       log Kow used: 0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2844e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.467E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.44  (KowWin est)
  Log Kaw used:  -15.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3741
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7367  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.4275  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8365
   Biowin6 (MITI Non-Linear Model):   0.7041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0985
 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):  1.87E-010 Pa (1.4E-012 mm Hg)
  Log Koa (Koawin est  ): 16.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E+004 
       Octanol/air (Koa) model:  5.24E+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 =  73.9041 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.737 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 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    :  43.08
      Log Koc:  1.634 

 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: 0.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.527E+014  hours   (1.47E+013 days)
    Half-Life from Model Lake : 3.847E+015  hours   (1.603E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       5.81e-005       1.28         1000       
   Water     44.6            900          1000       
   Soil      55.3            1.8e+003     1000       
   Sediment  0.088           8.1e+003     0          
     Persistence Time: 997 hr

    Click to predict properties on the Chemicalize site


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