ChemSpider 2D Image | 3-Hydroxy-N-(2-methoxydibenzo[b,d]furan-3-yl)-2-naphthamide | C24H17NO4

3-Hydroxy-N-(2-methoxydibenzo[b,d]furan-3-yl)-2-naphthamide

  • Molecular FormulaC24H17NO4
  • Average mass383.396 Da
  • Monoisotopic mass383.115753 Da
  • ChemSpider ID68388

More details:

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

220-217-6 [EINECS]
2672-81-3 [RN]
2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methoxy-3-dibenzofuranyl)- [ACD/Index Name]
3-Hydroxy-N-(2-methoxy-3-dibenzofuranyl)-2-naphthalenecarboxamide
3-Hydroxy-N-(2-méthoxydibenzo[b,d]furan-3-yl)-2-naphtamide [French] [ACD/IUPAC Name]
3-Hydroxy-N-(2-methoxydibenzo[b,d]furan-3-yl)-2-naphthamid [German] [ACD/IUPAC Name]
3-Hydroxy-N-(2-methoxydibenzo[b,d]furan-3-yl)-2-naphthamide [ACD/IUPAC Name]
2,3-DIMETHYL-2,3-DINITROBUTANE [ACD/IUPAC Name]
2-NAPHTHALENECARBOXAMIDE,3-HYDROXY-N-(2-METHOXY-3-DIBENZOFURANYL)-
3-hydroxy-n-(2-methoxy-3-dibenzo[b]furanyl)-2-naphthalenecarboxamide
More...

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

BAS 01057197 [DBID]
ZINC04109603 [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: 550.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.2±3.0 kJ/mol
    Flash Point: 286.9±28.7 °C
    Index of Refraction: 1.775
    Molar Refractivity: 115.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.30
    ACD/LogD (pH 5.5): 5.64
    ACD/BCF (pH 5.5): 11354.19
    ACD/KOC (pH 5.5): 27803.01
    ACD/LogD (pH 7.4): 5.59
    ACD/BCF (pH 7.4): 10202.94
    ACD/KOC (pH 7.4): 24983.93
    Polar Surface Area: 72 Å2
    Polarizability: 45.7±0.5 10-24cm3
    Surface Tension: 65.2±3.0 dyne/cm
    Molar Volume: 275.9±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) =  6.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-015  (Modified Grain method)
    Subcooled liquid VP: 1.2E-012 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):  0.007848
       log Kow used: 6.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01368 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.05E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.543E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.05  (KowWin est)
  Log Kaw used:  -12.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.590
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1548
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2378  (months      )
   Biowin4 (Primary Survey Model) :   3.6939  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2518
   Biowin6 (MITI Non-Linear Model):   0.0447
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5198
 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):  1.6E-010 Pa (1.2E-012 mm Hg)
  Log Koa (Koawin est  ): 18.590
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.88E+004 
       Octanol/air (Koa) model:  9.55E+005 
   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 =  69.9559 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.835 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    :  3.306E+005
      Log Koc:  5.519 

 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 = 3.956 (BCF = 9032)
       log Kow used: 6.05 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.626E+011  hours   (6.776E+009 days)
    Half-Life from Model Lake : 1.774E+012  hours   (7.392E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.36  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.59  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       0.0149          3.67         1000       
   Water     2.48            1.44e+003    1000       
   Soil      45              2.88e+003    1000       
   Sediment  52.5            1.3e+004     0          
     Persistence Time: 4.69e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement