ChemSpider 2D Image | (3S)-3-Methyl-2-benzofuran-1(3H)-one | C9H8O2

(3S)-3-Methyl-2-benzofuran-1(3H)-one

  • Molecular FormulaC9H8O2
  • Average mass148.159 Da
  • Monoisotopic mass148.052429 Da
  • ChemSpider ID9301541

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-3-Methyl-2-benzofuran-1(3H)-on [German] [ACD/IUPAC Name]
(3S)-3-Methyl-2-benzofuran-1(3H)-one [ACD/IUPAC Name]
(3S)-3-Méthyl-2-benzofuran-1(3H)-one [French] [ACD/IUPAC Name]
1(3H)-Isobenzofuranone, 3-methyl-, (3S)- [ACD/Index Name]
3205-17-2 [RN]
(3S)-3-METHYL-3H-2-BENZOFURAN-1-ONE
(S)-3-methylisobenzofuran-1(3H)-one
1(3H)-Isobenzofuranone, 3-methyl-, (3S)- (9CI)
1(3H)-ISOBENZOFURANONE,3-METHYL-,(3S)-(9CI)

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

Density: 1.2±0.1 g/cm3
Boiling Point: 270.9±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.9±3.0 kJ/mol
Flash Point: 107.9±21.7 °C
Index of Refraction: 1.552
Molar Refractivity: 40.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.48
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.49
ACD/KOC (pH 5.5): 212.06
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 12.49
ACD/KOC (pH 7.4): 212.06
Polar Surface Area: 26 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 126.1±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) =  1.13
    Log Kow (Exper. database match) =  1.41
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00371  (Modified Grain method)
    Subcooled liquid VP: 0.00484 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):  4830
       log Kow used: 1.41 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  703.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.497E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (exp database)
  Log Kaw used:  -3.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8512
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0120  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8629  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6386
   Biowin6 (MITI Non-Linear Model):   0.8111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5797
 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):  0.645 Pa (0.00484 mm Hg)
  Log Koa (Koawin est  ): 4.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.65E-006 
       Octanol/air (Koa) model:  9.14E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000168 
       Mackay model           :  0.000372 
       Octanol/air (Koa) model:  7.31E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.3708 E-12 cm3/molecule-sec
      Half-Life =     1.679 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.147 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00027 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  133.7
      Log Koc:  2.126 

 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 = 0.386 (BCF = 2.431)
       log Kow used: 1.41 (expkow database)

 Volatilization from Water:
    Henry LC:  1.69E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      43.41  hours   (1.809 days)
    Half-Life from Model Lake :      575.6  hours   (23.98 days)

 Removal In Wastewater Treatment:
    Total removal:               2.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.98            40.3         1000       
   Water     38.9            360          1000       
   Soil      57.1            720          1000       
   Sediment  0.0884          3.24e+003    0          
     Persistence Time: 361 hr

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