ChemSpider 2D Image | 2-{[2-(Methoxycarbonyl)phenyl]amino}-2-oxoethyl 2-furoate | C15H13NO6

2-{[2-(Methoxycarbonyl)phenyl]amino}-2-oxoethyl 2-furoate

  • Molecular FormulaC15H13NO6
  • Average mass303.267 Da
  • Monoisotopic mass303.074280 Da
  • ChemSpider ID563578

More details:

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

2-{[2-(Methoxycarbonyl)phenyl]amino}-2-oxoethyl 2-furoate [ACD/IUPAC Name]
2-{[2-(Methoxycarbonyl)phenyl]amino}-2-oxoethyl-2-furoat [German] [ACD/IUPAC Name]
2-Furancarboxylic acid, 2-[[2-(methoxycarbonyl)phenyl]amino]-2-oxoethyl ester [ACD/Index Name]
2-Furoate de 2-{[2-(méthoxycarbonyl)phényl]amino}-2-oxoéthyle [French] [ACD/IUPAC Name]
{[2-(METHOXYCARBONYL)PHENYL]CARBAMOYL}METHYL FURAN-2-CARBOXYLATE
2-((2-(methoxycarbonyl)phenyl)amino)-2-oxoethyl furan-2-carboxylate
2-{[2-(methoxycarbonyl)phenyl]amino}-2-oxoethyl furan-2-carboxylate
565164-23-0 [RN]
Furan-2-carboxylic acid (2-methoxycarbonyl-phenylcarbamoyl)-methyl ester
furan-2-carboxylic acid [2-(2-carbomethoxyanilino)-2-keto-ethyl] ester

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

BAS 07023732 [DBID]
MLS000075132 [DBID]
SMR000014181 [DBID]
ZINC00806226 [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: 534.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.0±3.0 kJ/mol
    Flash Point: 276.9±27.3 °C
    Index of Refraction: 1.589
    Molar Refractivity: 75.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.56
    ACD/LogD (pH 5.5): 2.51
    ACD/BCF (pH 5.5): 47.38
    ACD/KOC (pH 5.5): 550.85
    ACD/LogD (pH 7.4): 2.51
    ACD/BCF (pH 7.4): 47.38
    ACD/KOC (pH 7.4): 550.84
    Polar Surface Area: 95 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 53.6±3.0 dyne/cm
    Molar Volume: 225.5±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):  440.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-008  (Modified Grain method)
    Subcooled liquid VP: 8.53E-007 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):  117.3
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5035.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.287E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -11.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1617
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7552  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0735  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7314
   Biowin6 (MITI Non-Linear Model):   0.6982
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1097
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000114 Pa (8.53E-007 mm Hg)
  Log Koa (Koawin est  ): 13.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0264 
       Octanol/air (Koa) model:  9.95 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.488 
       Mackay model           :  0.678 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.4198 E-12 cm3/molecule-sec
      Half-Life =     0.581 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.968 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.583 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  115
      Log Koc:  2.061 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.832E-001  L/mol-sec
  Kb Half-Life at pH 8:      28.327  days   
  Kb Half-Life at pH 7:     283.266  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.104 (BCF = 12.7)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.724E+009  hours   (3.218E+008 days)
    Half-Life from Model Lake : 8.426E+010  hours   (3.511E+009 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       5.39e-006       13.9         1000       
   Water     19.7            360          1000       
   Soil      80.2            720          1000       
   Sediment  0.107           3.24e+003    0          
     Persistence Time: 742 hr

    Click to predict properties on the Chemicalize site


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