ChemSpider 2D Image | 3-{[3-(2-Furoylamino)phenyl]carbamoyl}phenyl propionate | C21H18N2O5

3-{[3-(2-Furoylamino)phenyl]carbamoyl}phenyl propionate

  • Molecular FormulaC21H18N2O5
  • Average mass378.378 Da
  • Monoisotopic mass378.121582 Da
  • ChemSpider ID925417

More details:

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

2-Furancarboxamide, N-[3-[[3-(1-oxopropoxy)benzoyl]amino]phenyl]- [ACD/Index Name]
3-{[3-(2-Furoylamino)phenyl]carbamoyl}phenyl propionate [ACD/IUPAC Name]
3-{[3-(2-Furoylamino)phenyl]carbamoyl}phenylpropionat [German] [ACD/IUPAC Name]
Propionate de 3-{[3-(2-furoylamino)phényl]carbamoyl}phényle [French] [ACD/IUPAC Name]
[3-[[3-(furan-2-carbonylamino)phenyl]carbamoyl]phenyl] propanoate
3-((3-(furan-2-carboxamido)phenyl)carbamoyl)phenyl propionate
3-({[3-(2-furoylamino)phenyl]amino}carbonyl)phenyl propionate
3-({3-[(furan-2-ylcarbonyl)amino]phenyl}carbamoyl)phenyl propanoate
3-{[3-(FURAN-2-AMIDO)PHENYL]CARBAMOYL}PHENYL PROPANOATE
434299-85-1 [RN]
More...

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

BAS 06636166 [DBID]
ZINC00802328 [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: 427.3±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.2±3.0 kJ/mol
    Flash Point: 212.2±25.9 °C
    Index of Refraction: 1.650
    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: 3.45
    ACD/LogD (pH 5.5): 2.98
    ACD/BCF (pH 5.5): 107.85
    ACD/KOC (pH 5.5): 992.42
    ACD/LogD (pH 7.4): 2.98
    ACD/BCF (pH 7.4): 107.85
    ACD/KOC (pH 7.4): 992.42
    Polar Surface Area: 98 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 57.3±3.0 dyne/cm
    Molar Volume: 284.1±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 :   7.00E-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:  -12.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.163
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1619
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3948  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9416  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3237
   Biowin6 (MITI Non-Linear Model):   0.0824
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2311
 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  ): 15.163
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  603 
       Octanol/air (Koa) model:  357 
   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 = 117.7497 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.090 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 :  2.137E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.754  days   
  Kb Half-Life at pH 7:      37.539  days   

 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:  7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.627E+011  hours   (6.779E+009 days)
    Half-Life from Model Lake : 1.775E+012  hours   (7.395E+010 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       0.0024          2.18         1000       
   Water     15.1            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  0.155           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement