ChemSpider 2D Image | ?-ethyl-?,?-dimethyl-2-benzofuranpropanoic acid | C15H18O3

?-ethyl-?,?-dimethyl-2-benzofuranpropanoic acid

  • Molecular FormulaC15H18O3
  • Average mass246.302 Da
  • Monoisotopic mass246.125595 Da
  • ChemSpider ID46698

More details:






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

?-ethyl-?,?-dimethyl-2-benzofuranpropanoic acid
2-Benzofuranpropanoic acid, β-ethyl-α,α-dimethyl- [ACD/Index Name]
3-(1-Benzofuran-2-yl)-2,2-dimethylpentanoic acid [ACD/IUPAC Name]
3-(1-Benzofuran-2-yl)-2,2-dimethylpentansäure [German] [ACD/IUPAC Name]
3-(2-benzofuranyl)-2,2-dimethyl-3-ethylpropionic acid
72236-76-1 [RN]
Acide 3-(1-benzofuran-2-yl)-2,2-diméthylpentanoïque [French] [ACD/IUPAC Name]
β-ETHYL-α,α-DIMETHYL-2-BENZOFURANPROPANOIC ACID
2-Benzofuranpropanoic acid, α,α-dimethyl-β-ethyl-
α,α-Dimethyl-β-ethyl-2-benzofuranpropanoic acid

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

UNII:VRS92F4K5X [DBID]
VRS92F4K5X [DBID]
BRN 4457212 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 365.3±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.5±3.0 kJ/mol
Flash Point: 174.7±20.9 °C
Index of Refraction: 1.564
Molar Refractivity: 70.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 40.66
ACD/KOC (pH 5.5): 259.58
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.08
Polar Surface Area: 50 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 217.1±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.26E-006  (Modified Grain method)
    Subcooled liquid VP: 4.23E-005 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):  7.102
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.159 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.488E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -6.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.748
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5737
   Biowin2 (Non-Linear Model)     :   0.2705
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7325  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6560  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3101
   Biowin6 (MITI Non-Linear Model):   0.1544
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0826
 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):  0.00564 Pa (4.23E-005 mm Hg)
  Log Koa (Koawin est  ): 10.748
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000532 
       Octanol/air (Koa) model:  0.0137 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0189 
       Mackay model           :  0.0408 
       Octanol/air (Koa) model:  0.524 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.5987 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.371 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0298 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2358
      Log Koc:  3.372 

 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: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.162E+004  hours   (2151 days)
    Half-Life from Model Lake : 5.633E+005  hours   (2.347E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       0.0555          2.74         1000       
   Water     12.3            900          1000       
   Soil      75.7            1.8e+003     1000       
   Sediment  11.9            8.1e+003     0          
     Persistence Time: 1.5e+003 hr




                    

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