ChemSpider 2D Image | Isopropyl 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate | C15H18O4

Isopropyl 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate

  • Molecular FormulaC15H18O4
  • Average mass262.301 Da
  • Monoisotopic mass262.120514 Da
  • ChemSpider ID745560

More details:






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

3-Benzofurancarboxylic acid, 5-ethoxy-2-methyl-, 1-methylethyl ester [ACD/Index Name]
5-Éthoxy-2-méthyl-1-benzofurane-3-carboxylate d'isopropyle [French] [ACD/IUPAC Name]
Isopropyl 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
Isopropyl-5-ethoxy-2-methyl-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
300674-00-4 [RN]
5-Ethoxy-2-methyl-benzofuran-3-carboxylic acid isopropyl ester
6237-87-2 [RN]
Isopropyl 5-ethoxy-2-methyl-1-benzo[b]furan-3-carboxylate
isopropyl 5-ethoxy-2-methylbenzofuran-3-carboxylate
methylethyl 5-ethoxy-2-methylbenzo[b]furan-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0002387.P001 [DBID]
CBMicro_002338 [DBID]
EU-0040866 [DBID]
ZINC00389365 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 352.9±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.8±3.0 kJ/mol
Flash Point: 167.3±26.5 °C
Index of Refraction: 1.540
Molar Refractivity: 73.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 381.23
ACD/KOC (pH 5.5): 2450.28
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 381.23
ACD/KOC (pH 7.4): 2450.28
Polar Surface Area: 49 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 234.4±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000134 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):  3.515
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5053 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.16E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.738E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -4.676  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.076
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9834
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6267  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7068  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5368
   Biowin6 (MITI Non-Linear Model):   0.4446
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1493
 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):  0.0179 Pa (0.000134 mm Hg)
  Log Koa (Koawin est  ): 9.076
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000168 
       Octanol/air (Koa) model:  0.000292 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00603 
       Mackay model           :  0.0133 
       Octanol/air (Koa) model:  0.0229 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.5003 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.933 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2949
      Log Koc:  3.470 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-002  L/mol-sec
  Kb Half-Life at pH 8:     282.672  days   
  Kb Half-Life at pH 7:       7.739  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.689 (BCF = 489.2)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  5.16E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1839  hours   (76.64 days)
    Half-Life from Model Lake :  2.02E+004  hours   (841.7 days)

 Removal In Wastewater Treatment:
    Total removal:              50.69  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.19  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       0.0741          1.87         1000       
   Water     15.6            900          1000       
   Soil      74.9            1.8e+003     1000       
   Sediment  9.33            8.1e+003     0          
     Persistence Time: 1.17e+003 hr




                    

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