ChemSpider 2D Image | Ethyl 2-methyl-5-[(3-methyl-2-buten-1-yl)oxy]-1-benzofuran-3-carboxylate | C17H20O4

Ethyl 2-methyl-5-[(3-methyl-2-buten-1-yl)oxy]-1-benzofuran-3-carboxylate

  • Molecular FormulaC17H20O4
  • Average mass288.338 Da
  • Monoisotopic mass288.136169 Da
  • ChemSpider ID700542

More details:






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

2-Méthyl-5-[(3-méthyl-2-butén-1-yl)oxy]-1-benzofurane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Benzofurancarboxylic acid, 2-methyl-5-[(3-methyl-2-buten-1-yl)oxy]-, ethyl ester [ACD/Index Name]
Ethyl 2-methyl-5-[(3-methyl-2-buten-1-yl)oxy]-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
Ethyl 2-methyl-5-[(3-methylbut-2-en-1-yl)oxy]-1-benzofuran-3-carboxylate
Ethyl-2-methyl-5-[(3-methyl-2-buten-1-yl)oxy]-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
2-Methyl-5-(3-methyl-but-2-enyloxy)-benzofuran-3-carboxylic acid ethyl ester
384362-70-3 [RN]
AC1LFCK6
AGN-PC-0JW94Q
AKOS002163563
More...

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

AF-399/41500731 [DBID]
ZINC00307607 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 394.7±37.0 °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: 192.5±26.5 °C
Index of Refraction: 1.548
Molar Refractivity: 82.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1363.75
ACD/KOC (pH 5.5): 6101.57
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1363.75
ACD/KOC (pH 7.4): 6101.57
Polar Surface Area: 49 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 260.5±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-006  (Modified Grain method)
    Subcooled liquid VP: 2.49E-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):  0.4281
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5093 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.45E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.861E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -4.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9710
   Biowin2 (Non-Linear Model)     :   0.9970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5692  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6693  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5656
   Biowin6 (MITI Non-Linear Model):   0.3974
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2676
 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):  0.00332 Pa (2.49E-005 mm Hg)
  Log Koa (Koawin est  ): 9.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000904 
       Octanol/air (Koa) model:  0.00127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0316 
       Mackay model           :  0.0674 
       Octanol/air (Koa) model:  0.0921 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.3740 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.854 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0495 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.003E+004
      Log Koc:  4.001 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.380 (BCF = 2399)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  9.45E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1054  hours   (43.91 days)
    Half-Life from Model Lake : 1.164E+004  hours   (484.9 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0134          0.465        1000       
   Water     9               900          1000       
   Soil      52.2            1.8e+003     1000       
   Sediment  38.8            8.1e+003     0          
     Persistence Time: 1.66e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement