ChemSpider 2D Image | 2-Methoxyethyl 2-methyl-5-[(2-methyl-2-propen-1-yl)oxy]-1-benzofuran-3-carboxylate | C17H20O5

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

  • Molecular FormulaC17H20O5
  • Average mass304.338 Da
  • Monoisotopic mass304.131073 Da
  • ChemSpider ID1285320

More details:






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

2-Methoxyethyl 2-methyl-5-[(2-methyl-2-propen-1-yl)oxy]-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
2-methoxyethyl 2-methyl-5-[(2-methylprop-2-en-1-yl)oxy]-1-benzofuran-3-carboxylate
2-Methoxyethyl-2-methyl-5-[(2-methyl-2-propen-1-yl)oxy]-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
2-Méthyl-5-[(2-méthyl-2-propén-1-yl)oxy]-1-benzofurane-3-carboxylate de 2-méthoxyéthyle [French] [ACD/IUPAC Name]
3-Benzofurancarboxylic acid, 2-methyl-5-[(2-methyl-2-propen-1-yl)oxy]-, 2-methoxyethyl ester [ACD/Index Name]
2-methoxyethyl 2-methyl-5-((2-methylallyl)oxy)benzofuran-3-carboxylate
2-methoxyethyl 2-methyl-5-(2-methylprop-2-enyloxy)benzo[b]furan-3-carboxylate
2-Methyl-5-(2-methyl-allyloxy)-benzofuran-3-carboxylic acid 2-methoxy-ethyl ester
307552-23-4 [RN]
c17h20o5

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

BIM-0003038.P001 [DBID]
CBMicro_003082 [DBID]
MLS000111719 [DBID]
SMR000107641 [DBID]
ZINC01797708 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 391.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 190.4±26.5 °C
Index of Refraction: 1.540
Molar Refractivity: 84.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 501.90
ACD/KOC (pH 5.5): 2983.35
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 501.90
ACD/KOC (pH 7.4): 2983.35
Polar Surface Area: 58 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 268.3±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-006  (Modified Grain method)
    Subcooled liquid VP: 1.63E-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):  3.504
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.021 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 :   7.06E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.429E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -6.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.660
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6161
   Biowin2 (Non-Linear Model)     :   0.8968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5252  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6365  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5747
   Biowin6 (MITI Non-Linear Model):   0.3666
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0424
 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):  0.00217 Pa (1.63E-005 mm Hg)
  Log Koa (Koawin est  ): 10.660
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00138 
       Octanol/air (Koa) model:  0.0112 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0475 
       Mackay model           :  0.0994 
       Octanol/air (Koa) model:  0.473 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.7518 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.046 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): 0.0735 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1007
      Log Koc:  3.003 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.224E-002  L/mol-sec
  Kb Half-Life at pH 8:      97.540  days   
  Kb Half-Life at pH 7:       2.670  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.473 (BCF = 297.2)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  7.06E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.447E+005  hours   (6028 days)
    Half-Life from Model Lake : 1.578E+006  hours   (6.577E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       0.0319          1.92         1000       
   Water     13.1            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  4.1             8.1e+003     0          
     Persistence Time: 1.48e+003 hr




                    

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