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Search term: MF = 'C_{21}H_{17}NO_{2}'
ChemSpider 2D Image | N-(Dibenzo[b,d]furan-3-yl)-3-phenylpropanamide | C21H17NO2

N-(Dibenzo[b,d]furan-3-yl)-3-phenylpropanamide

  • Molecular FormulaC21H17NO2
  • Average mass315.365 Da
  • Monoisotopic mass315.125916 Da
  • ChemSpider ID2157897

More details:

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

Benzenepropanamide, N-3-dibenzofuranyl- [ACD/Index Name]
N-(Dibenzo[b,d]furan-3-yl)-3-phenylpropanamid [German] [ACD/IUPAC Name]
N-(Dibenzo[b,d]furan-3-yl)-3-phenylpropanamide [ACD/IUPAC Name]
N-(Dibenzo[b,d]furan-3-yl)-3-phénylpropanamide [French] [ACD/IUPAC Name]
332026-21-8 [RN]
AC1MESP1
AGN-PC-0KME13
MFCD00468311
MolPort-001-017-003
N-benzo[3,4-b]benzo[d]furan-3-yl-3-phenylpropanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0550/0025385 [DBID]
BAS 00829428 [DBID]
ZINC03660019 [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: 567.3±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.2±3.0 kJ/mol
    Flash Point: 296.9±25.4 °C
    Index of Refraction: 1.707
    Molar Refractivity: 97.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.18
    ACD/LogD (pH 5.5): 4.85
    ACD/BCF (pH 5.5): 2860.50
    ACD/KOC (pH 5.5): 10368.50
    ACD/LogD (pH 7.4): 4.85
    ACD/BCF (pH 7.4): 2860.51
    ACD/KOC (pH 7.4): 10368.53
    Polar Surface Area: 42 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 250.8±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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.77E-011  (Modified Grain method)
    Subcooled liquid VP: 9.67E-009 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):  0.02069
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014274 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.558E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -9.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.036
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1222
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3371  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6116  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1881
   Biowin6 (MITI Non-Linear Model):   0.0676
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5766
 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):  1.29E-006 Pa (9.67E-009 mm Hg)
  Log Koa (Koawin est  ): 15.036
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33 
       Octanol/air (Koa) model:  267 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.2485 E-12 cm3/molecule-sec
      Half-Life =     0.303 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.021E+005
      Log Koc:  5.306 

 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 = 3.423 (BCF = 2650)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.063E+008  hours   (8.596E+006 days)
    Half-Life from Model Lake : 2.251E+009  hours   (9.377E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  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       0.0035          7.28         1000       
   Water     6.31            900          1000       
   Soil      63.6            1.8e+003     1000       
   Sediment  30.1            8.1e+003     0          
     Persistence Time: 2.55e+003 hr

    Click to predict properties on the Chemicalize site


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