ChemSpider 2D Image | Isopropyl 5-(isobutyryloxy)-2-methyl-1-benzofuran-3-carboxylate | C17H20O5

Isopropyl 5-(isobutyryloxy)-2-methyl-1-benzofuran-3-carboxylate

  • Molecular FormulaC17H20O5
  • Average mass304.338 Da
  • Monoisotopic mass304.131073 Da
  • ChemSpider ID591988

More details:

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

3-Benzofurancarboxylic acid, 2-methyl-5-(2-methyl-1-oxopropoxy)-, 1-methylethyl ester [ACD/Index Name]
5-(Isobutyryloxy)-2-méthyl-1-benzofurane-3-carboxylate d'isopropyle [French] [ACD/IUPAC Name]
5-Isobutyryloxy-2-methyl-benzofuran-3-carboxylic acid isopropyl ester
Isopropyl 5-(isobutyryloxy)-2-methyl-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
Isopropyl-5-(isobutyryloxy)-2-methyl-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
2-methyl-3-[(methylethyl)oxycarbonyl]benzo[b]furan-5-yl 2-methylpropanoate
300557-39-5 [RN]
AC1LE3E4
AGN-PC-0JUUA4
GJGLRKDOZRQPLO-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12472642 [DBID]
BAS 01057816 [DBID]
IFLab1_001109 [DBID]
ZINC00044055 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 395.6±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.6±3.0 kJ/mol
    Flash Point: 193.0±26.5 °C
    Index of Refraction: 1.537
    Molar Refractivity: 82.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.20
    ACD/LogD (pH 5.5): 4.52
    ACD/BCF (pH 5.5): 1616.01
    ACD/KOC (pH 5.5): 6889.71
    ACD/LogD (pH 7.4): 4.52
    ACD/BCF (pH 7.4): 1616.01
    ACD/KOC (pH 7.4): 6889.71
    Polar Surface Area: 66 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 39.2±3.0 dyne/cm
    Molar Volume: 264.9±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-005  (Modified Grain method)
    Subcooled liquid VP: 6.38E-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):  2.298
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.114 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.322E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -5.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0057
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7322  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7980  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4606
   Biowin6 (MITI Non-Linear Model):   0.3053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1283
 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):  0.00851 Pa (6.38E-005 mm Hg)
  Log Koa (Koawin est  ): 9.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000353 
       Octanol/air (Koa) model:  0.000944 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0126 
       Mackay model           :  0.0274 
       Octanol/air (Koa) model:  0.0702 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.5102 E-12 cm3/molecule-sec
      Half-Life =     0.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.168 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.02 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3001
      Log Koc:  3.477 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.008E-001  L/mol-sec
  Kb Half-Life at pH 8:      16.019  days   
  Kb Half-Life at pH 7:     160.194  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.638 (BCF = 434.8)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7350  hours   (306.3 days)
    Half-Life from Model Lake : 8.033E+004  hours   (3347 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       0.192           6.34         1000       
   Water     14.8            900          1000       
   Soil      77.3            1.8e+003     1000       
   Sediment  7.71            8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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