ChemSpider 2D Image | DEHYDROMENTHOFUROLACTONE | C10H12O2

DEHYDROMENTHOFUROLACTONE

  • Molecular FormulaC10H12O2
  • Average mass164.201 Da
  • Monoisotopic mass164.083725 Da
  • ChemSpider ID2286344

More details:






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

2(4H)-Benzofuranone, 5,6-dihydro-3,6-dimethyl- [ACD/Index Name]
279-462-2 [EINECS]
3,6-Dimethyl-5,6-dihydro-1-benzofuran-2(4H)-on [German] [ACD/IUPAC Name]
3,6-Dimethyl-5,6-dihydro-1-benzofuran-2(4H)-one [ACD/IUPAC Name]
3,6-Diméthyl-5,6-dihydro-1-benzofuran-2(4H)-one [French] [ACD/IUPAC Name]
5,6-Dihydro-3,6-dimethyl-2(4H)-benzofuranone
5,6-Dihydro-3,6-Dimethylbenzofuran-2(4H)-One
80417-97-6 [RN]
DEHYDROMENTHOFUROLACTONE
2(4H)-BENZOFURANONE,5,6-DIHYDRO-3,6-DIMETHYL-,(R)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1V9879K8AV [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 331.6±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.4±3.0 kJ/mol
Flash Point: 137.2±16.7 °C
Index of Refraction: 1.529
Molar Refractivity: 45.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.93
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.88
ACD/KOC (pH 5.5): 295.86
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.88
ACD/KOC (pH 7.4): 295.86
Polar Surface Area: 26 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 35.9±5.0 dyne/cm
Molar Volume: 146.7±5.0 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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00185  (Modified Grain method)
    Subcooled liquid VP: 0.00325 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):  1718
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  561.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.20E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.327E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -1.425  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8436
   Biowin2 (Non-Linear Model)     :   0.9915
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9765  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8398  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6263
   Biowin6 (MITI Non-Linear Model):   0.6553
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5747
 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):  0.433 Pa (0.00325 mm Hg)
  Log Koa (Koawin est  ): 3.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.92E-006 
       Octanol/air (Koa) model:  4.62E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00025 
       Mackay model           :  0.000554 
       Octanol/air (Koa) model:  3.7E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.0014 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.222 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   222.446243 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.419 Min
   Fraction sorbed to airborne particulates (phi): 0.000402 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  216.6
      Log Koc:  2.336 

 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 = 0.726 (BCF = 5.315)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  0.00092 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.123  hours
    Half-Life from Model Lake :      130.6  hours   (5.442 days)

 Removal In Wastewater Treatment:
    Total removal:              29.36  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.58  percent
    Total to Air:               27.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.089           0.118        1000       
   Water     51.6            360          1000       
   Soil      48.2            720          1000       
   Sediment  0.157           3.24e+003    0          
     Persistence Time: 138 hr




                    

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