ChemSpider 2D Image | 1-Oxo-1-phenyl-2-propanyl 2-(2-furoylamino)benzoate | C21H17NO5

1-Oxo-1-phenyl-2-propanyl 2-(2-furoylamino)benzoate

  • Molecular FormulaC21H17NO5
  • Average mass363.363 Da
  • Monoisotopic mass363.110687 Da
  • ChemSpider ID2764964

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

1-Oxo-1-phenyl-2-propanyl 2-(2-furoylamino)benzoate [ACD/IUPAC Name]
1-Oxo-1-phenyl-2-propanyl-2-(2-furoylamino)benzoat [German] [ACD/IUPAC Name]
1-Oxo-1-phenylpropan-2-yl 2-(2-furoylamino)benzoate
2-(2-Furoylamino)benzoate de 1-oxo-1-phényl-2-propanyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(2-furanylcarbonyl)amino]-, 1-methyl-2-oxo-2-phenylethyl ester [ACD/Index Name]
(1-oxo-1-phenylpropan-2-yl) 2-(furan-2-carbonylamino)benzoate
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(furan-2-carbonylamino)benzoate
1-methyl-2-oxo-2-phenylethyl 2-(2-furoylamino)benzoate
1-methyl-2-oxo-2-phenylethyl 2-(2-furylcarbonylamino)benzoate
1-oxo-1-phenylpropan-2-yl 2-(furan-2-carboxamido)benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/42271924 [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: 488.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 249.3±25.9 °C
    Index of Refraction: 1.621
    Molar Refractivity: 99.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.30
    ACD/LogD (pH 5.5): 4.15
    ACD/BCF (pH 5.5): 843.37
    ACD/KOC (pH 5.5): 4325.57
    ACD/LogD (pH 7.4): 4.15
    ACD/BCF (pH 7.4): 843.35
    ACD/KOC (pH 7.4): 4325.50
    Polar Surface Area: 86 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 53.9±3.0 dyne/cm
    Molar Volume: 281.8±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) =  3.71

 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):  3.516
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.777 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.83E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.202E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -12.396  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0938
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4817  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7405  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2676
   Biowin6 (MITI Non-Linear Model):   0.0803
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1242
 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  ): 16.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.96 
       Octanol/air (Koa) model:  3.13E+003 
   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 =  52.8741 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.428 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    :  1080
      Log Koc:  3.033 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.057E+001  L/mol-sec
  Kb Half-Life at pH 8:      18.209  hours  
  Kb Half-Life at pH 7:       7.587  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.314 (BCF = 20.59)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  9.83E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.135E+011  hours   (4.731E+009 days)
    Half-Life from Model Lake : 1.239E+012  hours   (5.161E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       2.12e-005       4.86         1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.35            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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