ChemSpider 2D Image | Methyl (4-{[4-(2-furoylamino)benzoyl]amino}phenyl)acetate | C21H18N2O5

Methyl (4-{[4-(2-furoylamino)benzoyl]amino}phenyl)acetate

  • Molecular FormulaC21H18N2O5
  • Average mass378.378 Da
  • Monoisotopic mass378.121582 Da
  • ChemSpider ID1079952

More details:

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

(4-{[4-(2-Furoylamino)benzoyl]amino}phényl)acétate de méthyle [French] [ACD/IUPAC Name]
Benzeneacetic acid, 4-[[4-[(2-furanylcarbonyl)amino]benzoyl]amino]-, methyl ester [ACD/Index Name]
Methyl (4-{[4-(2-furoylamino)benzoyl]amino}phenyl)acetate [ACD/IUPAC Name]
Methyl-(4-{[4-(2-furoylamino)benzoyl]amino}phenyl)acetat [German] [ACD/IUPAC Name]
(4-{4-[(Furan-2-carbonyl)-amino]-benzoylamino}-phenyl)-acetic acid methyl ester
518006-97-8 [RN]
methyl {4-[({4-[(furan-2-ylcarbonyl)amino]phenyl}carbonyl)amino]phenyl}acetate
methyl 2-(4-(4-(furan-2-carboxamido)benzamido)phenyl)acetate
methyl 2-[4-[[4-(furan-2-carbonylamino)benzoyl]amino]phenyl]acetate
METHYL 2-{4-[4-(FURAN-2-AMIDO)BENZAMIDO]PHENYL}ACETATE

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

ZINC01108900 [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: 423.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.8±3.0 kJ/mol
    Flash Point: 209.8±27.3 °C
    Index of Refraction: 1.654
    Molar Refractivity: 103.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.96
    ACD/LogD (pH 5.5): 2.87
    ACD/BCF (pH 5.5): 89.34
    ACD/KOC (pH 5.5): 867.30
    ACD/LogD (pH 7.4): 2.87
    ACD/BCF (pH 7.4): 89.34
    ACD/KOC (pH 7.4): 867.29
    Polar Surface Area: 98 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 58.4±3.0 dyne/cm
    Molar Volume: 282.8±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.83E-014  (Modified Grain method)
    Subcooled liquid VP: 3.73E-011 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):  24.24
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.48058 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.814E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -13.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2166
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3199  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8731  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2185
   Biowin6 (MITI Non-Linear Model):   0.0491
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3789
 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):  4.97E-009 Pa (3.73E-011 mm Hg)
  Log Koa (Koawin est  ): 15.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  603 
       Octanol/air (Koa) model:  2.18E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.5510 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.085 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    :  2188
      Log Koc:  3.340 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.145E-001  L/mol-sec
  Kb Half-Life at pH 8:      37.401  days   
  Kb Half-Life at pH 7:       1.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.315 (BCF = 20.65)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.903E+011  hours   (4.126E+010 days)
    Half-Life from Model Lake :  1.08E+013  hours   (4.502E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       0.000403        4.17         1000       
   Water     15              900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  0.154           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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