ChemSpider 2D Image | N-(3,4-Dimethoxyphenyl)-5-[(4-propylphenoxy)methyl]-2-furamide | C23H25NO5

N-(3,4-Dimethoxyphenyl)-5-[(4-propylphenoxy)methyl]-2-furamide

  • Molecular FormulaC23H25NO5
  • Average mass395.448 Da
  • Monoisotopic mass395.173279 Da
  • ChemSpider ID1103631

More details:

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

2-Furancarboxamide, N-(3,4-dimethoxyphenyl)-5-[(4-propylphenoxy)methyl]- [ACD/Index Name]
N-(3,4-Dimethoxyphenyl)-5-[(4-propylphenoxy)methyl]-2-furamid [German] [ACD/IUPAC Name]
N-(3,4-Dimethoxyphenyl)-5-[(4-propylphenoxy)methyl]-2-furamide [ACD/IUPAC Name]
N-(3,4-Diméthoxyphényl)-5-[(4-propylphénoxy)méthyl]-2-furamide [French] [ACD/IUPAC Name]
5-(4-Propyl-phenoxymethyl)-furan-2-carboxylic acid (3,4-dimethoxy-phenyl)-amide
685870-49-9 [RN]
N-(3,4-dimethoxyphenyl)-5-[(4-propylphenoxy)methyl]furan-2-carboxamide

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

ZINC01144536 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 481.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.7±3.0 kJ/mol
    Flash Point: 245.3±28.7 °C
    Index of Refraction: 1.586
    Molar Refractivity: 111.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.49
    ACD/LogD (pH 5.5): 4.34
    ACD/BCF (pH 5.5): 1165.30
    ACD/KOC (pH 5.5): 5451.95
    ACD/LogD (pH 7.4): 4.34
    ACD/BCF (pH 7.4): 1165.28
    ACD/KOC (pH 7.4): 5451.85
    Polar Surface Area: 70 Å2
    Polarizability: 44.3±0.5 10-24cm3
    Surface Tension: 44.3±3.0 dyne/cm
    Molar Volume: 333.1±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.76E-012  (Modified Grain method)
    Subcooled liquid VP: 1.61E-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):  0.2677
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0081272 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.96E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.703E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -11.791  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2198
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0218  (months      )
   Biowin4 (Primary Survey Model) :   3.6454  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2612
   Biowin6 (MITI Non-Linear Model):   0.0620
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3985
 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):  2.15E-007 Pa (1.61E-009 mm Hg)
  Log Koa (Koawin est  ): 16.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14 
       Octanol/air (Koa) model:  9.35E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.8215 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.612 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.398E+004
      Log Koc:  4.869 

 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 = 2.985 (BCF = 965)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.96E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.94E+010  hours   (1.225E+009 days)
    Half-Life from Model Lake : 3.207E+011  hours   (1.336E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       0.00014         1.22         1000       
   Water     6.92            1.44e+003    1000       
   Soil      79.8            2.88e+003    1000       
   Sediment  13.3            1.3e+004     0          
     Persistence Time: 3.28e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement