ChemSpider 2D Image | benfurodil hemisuccinate | C19H18O7

benfurodil hemisuccinate

  • Molecular FormulaC19H18O7
  • Average mass358.342 Da
  • Monoisotopic mass358.105255 Da
  • ChemSpider ID64841

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

2-(1-Hydroxyethyl)-b-(hydroxymethyl)-3-methyl-5-benzofuranacrylic Acid g-Lactone Hydrogen Succinate
2-[1-(Succinoyloxy)ethyl]-3-methyl-5-(2-oxo-2,5-dihydro-4-furyl)benzo[b]furan
222-367-8 [EINECS]
3447-95-8 [RN]
4-{1-[3-Methyl-5-(5-oxo-2,5-dihydro-3-furanyl)-1-benzofuran-2-yl]ethoxy}-4-oxobutanoic acid [ACD/IUPAC Name]
4-{1-[3-Methyl-5-(5-oxo-2,5-dihydro-3-furanyl)-1-benzofuran-2-yl]ethoxy}-4-oxobutansäure [German] [ACD/IUPAC Name]
4-{1-[3-Methyl-5-(5-oxo-2,5-dihydrofuran-3-yl)-1-benzofuran-2-yl]ethoxy}-4-oxobutanoic acid
Acide 4-{1-[3-méthyl-5-(5-oxo-2,5-dihydro-3-furanyl)-1-benzofuran-2-yl]éthoxy}-4-oxobutanoïque [French] [ACD/IUPAC Name]
benfurodil hemisuccinate [INN]
BENFURODIL HEMISUCCINATE, (R)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2066 [DBID]
13KXY40L2A [DBID]
7N049WK32S [DBID]
CB 4091 [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: 611.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 95.4±3.0 kJ/mol
    Flash Point: 323.4±31.5 °C
    Index of Refraction: 1.606
    Molar Refractivity: 90.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.35
    ACD/LogD (pH 5.5): 1.10
    ACD/BCF (pH 5.5): 2.09
    ACD/KOC (pH 5.5): 27.29
    ACD/LogD (pH 7.4): -0.70
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 103 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 58.6±3.0 dyne/cm
    Molar Volume: 262.6±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) =  2.59
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  531.79  (Adapted Stein & Brown method)
        Melting Pt (deg C):  227.45  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.66E-010  (Modified Grain method)
        MP  (exp database):  144 deg C
        Subcooled liquid VP: 4.27E-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):  84.57
           log Kow used: 2.59 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  30.908 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates-acid
           Esters-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.98E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.483E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.59  (KowWin est)
      Log Kaw used:  -12.486  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.076
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0527
       Biowin2 (Non-Linear Model)     :   0.9993
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9774  (weeks       )
       Biowin4 (Primary Survey Model) :   4.1057  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6962
       Biowin6 (MITI Non-Linear Model):   0.5698
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5205
     Ready Biodegradability Prediction:   YES
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  5.69E-007 Pa (4.27E-009 mm Hg)
      Log Koa (Koawin est  ): 15.076
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.27 
           Octanol/air (Koa) model:  292 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.995 
           Mackay model           :  0.998 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 142.5147 E-12 cm3/molecule-sec
          Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.901 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
          Half-Life =     0.084 Days (at 7E11 mol/cm3)
          Half-Life =      2.015 Hrs
       Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  659.3
          Log Koc:  2.819 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 2.59 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.98E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.389E+011  hours   (5.787E+009 days)
        Half-Life from Model Lake : 1.515E+012  hours   (6.313E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.38  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     3.27  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       4.98e-006       0.951        1000       
       Water     18.2            360          1000       
       Soil      81.6            720          1000       
       Sediment  0.147           3.24e+003    0          
         Persistence Time: 758 hr
    
    
    
    
                        

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