ChemSpider 2D Image | benfurodil hemisuccinate | C19H18O7

benfurodil hemisuccinate

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

More details:






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
2066
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]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

13KXY40L2A [DBID]
7N049WK32S [DBID]
CB 4091 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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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