ChemSpider 2D Image | 2,2-Dimethyl-3H-benzofuran | C10H12O

2,2-Dimethyl-3H-benzofuran

  • Molecular FormulaC10H12O
  • Average mass148.202 Da
  • Monoisotopic mass148.088821 Da
  • ChemSpider ID72825

More details:

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

109951 [Beilstein]
2,2-Dimethyl-2,3-dihydro-1-benzofuran [ACD/IUPAC Name]
2,2-Dimethyl-2,3-dihydro-1-benzofuran [German] [ACD/IUPAC Name]
2,2-Diméthyl-2,3-dihydro-1-benzofurane [French] [ACD/IUPAC Name]
2,2-dimethyl-2,3-dihydrobenzofuran
2,2-dimethyl-3H-1-benzofuran
2,2-Dimethyl-3H-benzofuran
2,3-dihydro-2,2-dimethylbenzofuran
228-724-4 [EINECS]
6337-33-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI: 38475 [DBID]
NSC 38016 [DBID]
NSC38016 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 202.2±10.0 °C at 760 mmHg
    Vapour Pressure: 0.4±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 42.0±3.0 kJ/mol
    Flash Point: 68.2±14.7 °C
    Index of Refraction: 1.517
    Molar Refractivity: 44.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.17
    ACD/LogD (pH 5.5): 2.97
    ACD/BCF (pH 5.5): 106.29
    ACD/KOC (pH 5.5): 982.14
    ACD/LogD (pH 7.4): 2.97
    ACD/BCF (pH 7.4): 106.29
    ACD/KOC (pH 7.4): 982.14
    Polar Surface Area: 9 Å2
    Polarizability: 17.7±0.5 10-24cm3
    Surface Tension: 35.5±3.0 dyne/cm
    Molar Volume: 148.0±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  208.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.23  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  100.3
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.052 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-004  atm-m3/mole
   Group Method:   1.20E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.472E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -1.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6796
   Biowin2 (Non-Linear Model)     :   0.8815
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5266  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4891  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5121
   Biowin6 (MITI Non-Linear Model):   0.5899
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0172
 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):  28.3 Pa (0.212 mm Hg)
  Log Koa (Koawin est  ): 5.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E-007 
       Octanol/air (Koa) model:  5.27E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.83E-006 
       Mackay model           :  8.49E-006 
       Octanol/air (Koa) model:  4.22E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.2429 E-12 cm3/molecule-sec
      Half-Life =     0.366 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.389 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.16E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  538.5
      Log Koc:  2.731 

 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 = 1.903 (BCF = 79.9)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  0.0012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.836  hours
    Half-Life from Model Lake :      122.1  hours   (5.088 days)

 Removal In Wastewater Treatment:
    Total removal:              39.05  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     8.79  percent
    Total to Air:               30.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.08            8.78         1000       
   Water     13.5            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  0.737           8.1e+003     0          
     Persistence Time: 654 hr

    Click to predict properties on the Chemicalize site


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