ChemSpider 2D Image | N-[3-(2-Furoylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide | C20H16N2O5

N-[3-(2-Furoylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

  • Molecular FormulaC20H16N2O5
  • Average mass364.351 Da
  • Monoisotopic mass364.105927 Da
  • ChemSpider ID911842

More details:

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

1,4-Benzodioxin-6-carboxamide, N-[3-[(2-furanylcarbonyl)amino]phenyl]-2,3-dihydro- [ACD/Index Name]
N-[3-(2-Furoylamino)phenyl]-2,3-dihydro-1,4-benzodioxin-6-carboxamid [German] [ACD/IUPAC Name]
N-[3-(2-Furoylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide [ACD/IUPAC Name]
N-[3-(2-Furoylamino)phényl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide [French] [ACD/IUPAC Name]
314044-33-2 [RN]
AC1LLKEK
AG-690/12949198
AGN-PC-0K02GM
CHEMBL1393363
MLS000707956
More...

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

BAS 02724966 [DBID]
ChemDiv1_003298 [DBID]
ZINC00754049 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 421.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.5±3.0 kJ/mol
    Flash Point: 208.6±28.7 °C
    Index of Refraction: 1.686
    Molar Refractivity: 98.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.38
    ACD/LogD (pH 5.5): 2.62
    ACD/BCF (pH 5.5): 57.88
    ACD/KOC (pH 5.5): 635.63
    ACD/LogD (pH 7.4): 2.62
    ACD/BCF (pH 7.4): 57.88
    ACD/KOC (pH 7.4): 635.63
    Polar Surface Area: 90 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 65.3±3.0 dyne/cm
    Molar Volume: 258.9±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-013  (Modified Grain method)
    Subcooled liquid VP: 4.19E-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):  31.86
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30066 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.76E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.535E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -13.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.139
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2582
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1693  (months      )
   Biowin4 (Primary Survey Model) :   3.8872  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3935
   Biowin6 (MITI Non-Linear Model):   0.1299
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1380
 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):  5.59E-009 Pa (4.19E-011 mm Hg)
  Log Koa (Koawin est  ): 16.139
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  537 
       Octanol/air (Koa) model:  3.38E+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 = 146.9596 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.873 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    :  1485
      Log Koc:  3.172 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.285 (BCF = 19.28)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  6.76E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.653E+012  hours   (6.888E+010 days)
    Half-Life from Model Lake : 1.804E+013  hours   (7.515E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       0.000145        1.75         1000       
   Water     13.8            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  0.138           1.3e+004     0          
     Persistence Time: 2.43e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement