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ChemSpider 2D Image | 2-Oxo-2-phenylethyl N-(2-furoyl)glycylglycinate | C17H16N2O6

2-Oxo-2-phenylethyl N-(2-furoyl)glycylglycinate

  • Molecular FormulaC17H16N2O6
  • Average mass344.319 Da
  • Monoisotopic mass344.100830 Da
  • ChemSpider ID1509582

More details:

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

2-Oxo-2-phenylethyl N-(2-furoyl)glycylglycinate [ACD/IUPAC Name]
2-Oxo-2-phenylethylN-(2-furoyl)glycylglycinat [German] [ACD/IUPAC Name]
Glycine, N-(2-furanylcarbonyl)glycyl-, 2-oxo-2-phenylethyl ester [ACD/Index Name]
N-(2-Furoyl)glycylglycinate de 2-oxo-2-phényléthyle [French] [ACD/IUPAC Name]
{2-[(Furan-2-carbonyl)-amino]-acetylamino}-acetic acid 2-oxo-2-phenyl-ethyl ester
2-OXO-2-PHENYLETHYL 2-[2-(FURAN-2-YLFORMAMIDO)ACETAMIDO]ACETATE
2-OXO-2-PHENYLETHYL 2-{2-[(FURAN-2-YL)FORMAMIDO]ACETAMIDO}ACETATE
2-oxo-2-phenylethyl N-(furan-2-ylcarbonyl)glycylglycinate
313958-38-2 [RN]
AC1LZXEW
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00442306 [DBID]
ZINC02376007 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 641.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.7±3.0 kJ/mol
    Flash Point: 341.6±28.7 °C
    Index of Refraction: 1.563
    Molar Refractivity: 85.7±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 1.34
    ACD/LogD (pH 5.5): 0.96
    ACD/BCF (pH 5.5): 3.16
    ACD/KOC (pH 5.5): 79.37
    ACD/LogD (pH 7.4): 0.96
    ACD/BCF (pH 7.4): 3.16
    ACD/KOC (pH 7.4): 79.37
    Polar Surface Area: 115 Å2
    Polarizability: 34.0±0.5 10-24cm3
    Surface Tension: 52.9±3.0 dyne/cm
    Molar Volume: 263.9±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) =  -0.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-012  (Modified Grain method)
    Subcooled liquid VP: 3.71E-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):  617.2
       log Kow used: -0.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8492e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.064E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.32  (KowWin est)
  Log Kaw used:  -13.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3130
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4696  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9734  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6165
   Biowin6 (MITI Non-Linear Model):   0.4716
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9870
 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):  4.95E-008 Pa (3.71E-010 mm Hg)
  Log Koa (Koawin est  ): 12.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  60.6 
       Octanol/air (Koa) model:  1.26 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.8769 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.339 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  165.6
      Log Koc:  2.219 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.462E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.317  days   
  Kb Half-Life at pH 7:      23.173  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.744E+011  hours   (1.977E+010 days)
    Half-Life from Model Lake : 5.176E+012  hours   (2.156E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       0.000127        4.68         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 977 hr

    Click to predict properties on the Chemicalize site


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