ChemSpider 2D Image | (2,5-Dimethoxyphenyl){4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl}methanone | C20H21NO5

(2,5-Dimethoxyphenyl){4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl}methanone

  • Molecular FormulaC20H21NO5
  • Average mass355.384 Da
  • Monoisotopic mass355.141968 Da
  • ChemSpider ID898363

More details:






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

(2,5-Dimethoxyphenyl){4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl}methanon [German] [ACD/IUPAC Name]
(2,5-Dimethoxyphenyl){4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl}methanone [ACD/IUPAC Name]
(2,5-Diméthoxyphényl){4-[(diméthylamino)méthyl]-5-hydroxy-1-benzofuran-3-yl}méthanone [French] [ACD/IUPAC Name]
Methanone, (2,5-dimethoxyphenyl)[4-[(dimethylamino)methyl]-5-hydroxy-3-benzofuranyl]- [ACD/Index Name]
(2,5-dimethoxyphenyl)(4-((dimethylamino)methyl)-5-hydroxybenzofuran-3-yl)methanone
(2,5-Dimethoxy-phenyl)-(4-dimethylaminomethyl-5-hydroxy-benzofuran-3-yl)-methanone
3-(2,5-dimethoxybenzoyl)-4-[(dimethylazaniumyl)methyl]-1-benzofuran-5-olate
3-[(2,5-dimethoxyphenyl)carbonyl]-4-[(dimethylammonio)methyl]-1-benzofuran-5-olate
337311-90-7 [RN]
Benorin

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

A1916/0080518 [DBID]
BAS 01530296 [DBID]
BIM-0008978.P001 [DBID]
CBMicro_009167 [DBID]
ChemDiv2_000633 [DBID]
EU-0037593 [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: 545.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.5±3.0 kJ/mol
    Flash Point: 283.6±30.1 °C
    Index of Refraction: 1.607
    Molar Refractivity: 99.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.84
    ACD/LogD (pH 5.5): 1.10
    ACD/BCF (pH 5.5): 1.34
    ACD/KOC (pH 5.5): 11.59
    ACD/LogD (pH 7.4): 2.36
    ACD/BCF (pH 7.4): 24.34
    ACD/KOC (pH 7.4): 210.16
    Polar Surface Area: 72 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 47.6±3.0 dyne/cm
    Molar Volume: 287.5±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) =  3.13
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  483.89  (Adapted Stein & Brown method)
        Melting Pt (deg C):  205.07  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.22E-010  (Modified Grain method)
        Subcooled liquid VP: 9.83E-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):  474.6
           log Kow used: 3.13 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1239.6 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Phenols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.77E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.202E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.13  (KowWin est)
      Log Kaw used:  -14.812  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.942
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7596
       Biowin2 (Non-Linear Model)     :   0.6663
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0767  (months      )
       Biowin4 (Primary Survey Model) :   3.2187  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1377
       Biowin6 (MITI Non-Linear Model):   0.0192
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.0921
     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):  1.31E-006 Pa (9.83E-009 mm Hg)
      Log Koa (Koawin est  ): 17.942
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.29 
           Octanol/air (Koa) model:  2.15E+005 
       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 = 233.9684 E-12 cm3/molecule-sec
          Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.549 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       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    :  2.187E+004
          Log Koc:  4.340 
    
     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 = 0.868 (BCF = 7.386)
           log Kow used: 3.13 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.77E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.928E+013  hours   (1.22E+012 days)
        Half-Life from Model Lake : 3.194E+014  hours   (1.331E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:               6.96  percent
        Total biodegradation:        0.13  percent
        Total sludge adsorption:     6.83  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       2.32e-008       1.1          1000       
       Water     10.2            1.44e+003    1000       
       Soil      89.5            2.88e+003    1000       
       Sediment  0.348           1.3e+004     0          
         Persistence Time: 2.73e+003 hr
    
    
    
    
                        

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