ChemSpider 2D Image | 2-Methyl-5-[(2-methyl-2-propen-1-yl)oxy]-1-benzofuran-3-carboxylate | C14H13O4

2-Methyl-5-[(2-methyl-2-propen-1-yl)oxy]-1-benzofuran-3-carboxylate

  • Molecular FormulaC14H13O4
  • Average mass245.251 Da
  • Monoisotopic mass245.081924 Da
  • ChemSpider ID3930895

  • Charge - Charge

More details:

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

2-Methyl-5-[(2-methyl-2-propen-1-yl)oxy]-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
2-Methyl-5-[(2-methyl-2-propen-1-yl)oxy]-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
2-Méthyl-5-[(2-méthyl-2-propén-1-yl)oxy]-1-benzofurane-3-carboxylate [French] [ACD/IUPAC Name]
3-Benzofurancarboxylic acid, 2-methyl-5-[(2-methyl-2-propen-1-yl)oxy]-, ion(1-) [ACD/Index Name]

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

ZINC00307717 [DBID]

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

Density:
Boiling Point: 413.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 204.1±27.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 2.20
ACD/KOC (pH 5.5): 14.32
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.84
Polar Surface Area: 63 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-006  (Modified Grain method)
    Subcooled liquid VP: 1.84E-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):  3.996
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4022 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.650E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -7.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.676
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9937
   Biowin2 (Non-Linear Model)     :   0.9915
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6099  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5088  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6800
   Biowin6 (MITI Non-Linear Model):   0.5884
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4210
 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):  0.00245 Pa (1.84E-005 mm Hg)
  Log Koa (Koawin est  ): 11.676
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00122 
       Octanol/air (Koa) model:  0.116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0423 
       Mackay model           :  0.0891 
       Octanol/air (Koa) model:  0.903 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.3920 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.040 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0657 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  551.2
      Log Koc:  2.741 

 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: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.47E+005  hours   (2.696E+004 days)
    Half-Life from Model Lake : 7.059E+006  hours   (2.941E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       0.00908         1.91         1000       
   Water     10.8            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  7.06            8.1e+003     0          
     Persistence Time: 1.82e+003 hr

Click to predict properties on the Chemicalize site


Advertisement