ChemSpider 2D Image | 2-Oxo-2-phenylethyl 4-(2-furoylamino)benzoate | C20H15NO5

2-Oxo-2-phenylethyl 4-(2-furoylamino)benzoate

  • Molecular FormulaC20H15NO5
  • Average mass349.337 Da
  • Monoisotopic mass349.095032 Da
  • ChemSpider ID789721

More details:

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

2-Oxo-2-phenylethyl 4-(2-furoylamino)benzoate [ACD/IUPAC Name]
2-Oxo-2-phenylethyl-4-(2-furoylamino)benzoat [German] [ACD/IUPAC Name]
4-(2-Furoylamino)benzoate de 2-oxo-2-phényléthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(2-furanylcarbonyl)amino]-, 2-oxo-2-phenylethyl ester [ACD/Index Name]
2-OXO-2-PHENYLETHYL 4-(FURAN-2-AMIDO)BENZOATE
2-oxo-2-phenylethyl 4-(furan-2-carboxamido)benzoate
2-oxo-2-phenylethyl 4-[(furan-2-ylcarbonyl)amino]benzoate
4-[(Furan-2-carbonyl)-amino]-benzoic acid 2-oxo-2-phenyl-ethyl ester
519015-75-9 [RN]
AC1LIE68
More...

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

AK-918/40081457 [DBID]
ZINC00482288 [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: 484.9±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.0±3.0 kJ/mol
    Flash Point: 247.1±25.9 °C
    Index of Refraction: 1.632
    Molar Refractivity: 94.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.26
    ACD/LogD (pH 5.5): 3.54
    ACD/BCF (pH 5.5): 288.26
    ACD/KOC (pH 5.5): 2005.94
    ACD/LogD (pH 7.4): 3.54
    ACD/BCF (pH 7.4): 288.26
    ACD/KOC (pH 7.4): 2005.92
    Polar Surface Area: 86 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 56.5±3.0 dyne/cm
    Molar Volume: 264.9±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-011  (Modified Grain method)
    Subcooled liquid VP: 5.95E-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):  21.13
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.045 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.41E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.354E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -12.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1005
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5127  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7608  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4090
   Biowin6 (MITI Non-Linear Model):   0.1790
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8528
 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):  7.93E-007 Pa (5.95E-009 mm Hg)
  Log Koa (Koawin est  ): 15.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.78 
       Octanol/air (Koa) model:  630 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.8315 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.928 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  639.6
      Log Koc:  2.806 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.190E-001  L/mol-sec
  Kb Half-Life at pH 8:       8.729  days   
  Kb Half-Life at pH 7:      87.294  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.688 (BCF = 4.875)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  7.41E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.477E+011  hours   (6.153E+009 days)
    Half-Life from Model Lake : 1.611E+012  hours   (6.713E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       1.28e-005       5.86         1000       
   Water     13.3            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.238           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement