ChemSpider 2D Image | 3-Isopropyl-2-benzofuran-1(3H)-one | C11H12O2

3-Isopropyl-2-benzofuran-1(3H)-one

  • Molecular FormulaC11H12O2
  • Average mass176.212 Da
  • Monoisotopic mass176.083725 Da
  • ChemSpider ID10437722

More details:






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

1(3H)-Isobenzofuranone, 3-(1-methylethyl)- [ACD/Index Name]
3-Isopropyl-2-benzofuran-1(3H)-on [German] [ACD/IUPAC Name]
3-Isopropyl-2-benzofuran-1(3H)-one [ACD/IUPAC Name]
3-Isopropyl-2-benzofuran-1(3H)-one [French] [ACD/IUPAC Name]
3-(Propan-2-yl)-2-benzofuran-1(3H)-one
3-Isopropylisobenzofuran-1(3H)-one
64002-57-9 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 290.4±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.0±3.0 kJ/mol
Flash Point: 117.5±21.7 °C
Index of Refraction: 1.537
Molar Refractivity: 49.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 43.22
ACD/KOC (pH 5.5): 515.73
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 43.22
ACD/KOC (pH 7.4): 515.73
Polar Surface Area: 26 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 158.2±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) =  2.04
    Log Kow (Exper. database match) =  2.10
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00117  (Modified Grain method)
    Subcooled liquid VP: 0.00159 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):  924.2
       log Kow used: 2.10 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  976 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  118.28 mg/L
    Wat Sol (Exper. database match) =  976.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.935E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (exp database)
  Log Kaw used:  -2.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8378
   Biowin2 (Non-Linear Model)     :   0.9899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9500  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8225  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5049
   Biowin6 (MITI Non-Linear Model):   0.6380
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3343
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.212 Pa (0.00159 mm Hg)
  Log Koa (Koawin est  ): 5.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-005 
       Octanol/air (Koa) model:  2.54E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000511 
       Mackay model           :  0.00113 
       Octanol/air (Koa) model:  2.03E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.3812 E-12 cm3/molecule-sec
      Half-Life =     1.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.682 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000821 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  407.7
      Log Koc:  2.610 

 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 = 0.917 (BCF = 8.26)
       log Kow used: 2.10 (expkow database)

 Volatilization from Water:
    Henry LC:  2.98E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      27.44  hours   (1.143 days)
    Half-Life from Model Lake :      410.6  hours   (17.11 days)

 Removal In Wastewater Treatment:
    Total removal:               3.92  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  percent
    Total to Air:                1.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.75            27.4         1000       
   Water     29.8            360          1000       
   Soil      67.4            720          1000       
   Sediment  0.118           3.24e+003    0          
     Persistence Time: 402 hr




                    

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