ChemSpider 2D Image | MFCD01438558 | C17H13NO4

MFCD01438558

  • Molecular FormulaC17H13NO4
  • Average mass295.289 Da
  • Monoisotopic mass295.084473 Da
  • ChemSpider ID677602

More details:

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

2-Benzofurancarboxamide, N-(2,3-dihydro-1,4-benzodioxin-6-yl)- [ACD/Index Name]
BENZOFURAN-2-CARBOXYLIC ACID (2,3-DIHYDRO-BENZO(1,4)DIOXIN-6-YL)-AMIDE
MFCD01438558
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1-benzofuran-2-carboxamid [German] [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1-benzofuran-2-carboxamide [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1-benzofurane-2-carboxamide [French] [ACD/IUPAC Name]
420829-82-9 [RN]
Benzofuran-2-carboxylic acid (2,3-dihydro-benzo[1,4]dioxin-6-yl)-amide
N-(2,3-dihydro-1,4-benzodioxin-6-yl)coumarilamide
N-(2H,3H-benzo[3,4-e]1,4-dioxan-6-yl)benzo[d]furan-2-ylcarboxamide

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

BAS 01866445 [DBID]
BIM-0045922.P001 [DBID]
CBMicro_046065 [DBID]
EU-0042142 [DBID]
ZINC00262947 [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: 376.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.4±3.0 kJ/mol
    Flash Point: 181.6±27.9 °C
    Index of Refraction: 1.689
    Molar Refractivity: 81.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.65
    ACD/LogD (pH 5.5): 2.79
    ACD/BCF (pH 5.5): 78.04
    ACD/KOC (pH 5.5): 787.29
    ACD/LogD (pH 7.4): 2.79
    ACD/BCF (pH 7.4): 78.04
    ACD/KOC (pH 7.4): 787.29
    Polar Surface Area: 61 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 61.7±3.0 dyne/cm
    Molar Volume: 214.1±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.36E-010  (Modified Grain method)
    Subcooled liquid VP: 5.42E-008 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):  32.67
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3667 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.564E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -11.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0809
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3762  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7814  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4559
   Biowin6 (MITI Non-Linear Model):   0.2624
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3792
 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):  7.23E-006 Pa (5.42E-008 mm Hg)
  Log Koa (Koawin est  ): 14.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.415 
       Octanol/air (Koa) model:  36.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.937 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.4693 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.771 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1256
      Log Koc:  3.099 

 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 = 1.646 (BCF = 44.3)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.468E+009  hours   (2.278E+008 days)
    Half-Life from Model Lake : 5.965E+010  hours   (2.485E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       3.28e-005       1.54         1000       
   Water     12.7            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.322           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

    Click to predict properties on the Chemicalize site


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