ChemSpider 2D Image | 2-Oxo-1,2-diphenylethyl N-2-furoylglycinate | C21H17NO5

2-Oxo-1,2-diphenylethyl N-2-furoylglycinate

  • Molecular FormulaC21H17NO5
  • Average mass363.363 Da
  • Monoisotopic mass363.110687 Da
  • ChemSpider ID2269749

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

2-Oxo-1,2-diphenylethyl N-2-furoylglycinate [ACD/IUPAC Name]
2-Oxo-1,2-diphenylethyl-N-2-furoylglycinat [German] [ACD/IUPAC Name]
Glycine, N-(2-furanylcarbonyl)-, 2-oxo-1,2-diphenylethyl ester [ACD/Index Name]
N-2-Furoylglycinate de 2-oxo-1,2-diphényléthyle [French] [ACD/IUPAC Name]
(2-OXO-1,2-DIPHENYLETHYL) 2-(FURAN-2-CARBONYLAMINO)ACETATE
[(Furan-2-carbonyl)-amino]-acetic acid 2-oxo-1,2-diphenyl-ethyl ester
2-oxo-1,2-diphenylethyl 2-(furan-2-carboxamido)acetate
2-oxo-1,2-diphenylethyl N-(furan-2-ylcarbonyl)glycinate
352672-06-1 [RN]
c21h17no5
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000096499 [DBID]
SMR000062349 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 595.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.7±3.0 kJ/mol
Flash Point: 313.7±28.7 °C
Index of Refraction: 1.595
Molar Refractivity: 97.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 113.71
ACD/KOC (pH 5.5): 1030.75
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 113.71
ACD/KOC (pH 7.4): 1030.74
Polar Surface Area: 86 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 286.4±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-011  (Modified Grain method)
    Subcooled liquid VP: 4.54E-009 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):  51.4
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  110.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.874E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -12.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2219
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5037  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7454  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3657
   Biowin6 (MITI Non-Linear Model):   0.1758
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6970
 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):  6.05E-007 Pa (4.54E-009 mm Hg)
  Log Koa (Koawin est  ): 14.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.96 
       Octanol/air (Koa) model:  75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.3379 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.452 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5414
      Log Koc:  3.734 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.068E-001  L/mol-sec
  Kb Half-Life at pH 8:      75.107  days   
  Kb Half-Life at pH 7:       2.056  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.263 (BCF = 1.834)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.377E+010  hours   (2.657E+009 days)
    Half-Life from Model Lake : 6.957E+011  hours   (2.899E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       4.43e-005       4.91         1000       
   Water     17.8            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  0.111           8.1e+003     0          
     Persistence Time: 1.58e+003 hr




                    

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