ChemSpider 2D Image | 2,3-Dihydro-2,2-dimethyl-7-benzofuranmethanol | C11H14O2

2,3-Dihydro-2,2-dimethyl-7-benzofuranmethanol

  • Molecular FormulaC11H14O2
  • Average mass178.228 Da
  • Monoisotopic mass178.099380 Da
  • ChemSpider ID2074349

More details:

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

(2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-yl)methanol [German] [ACD/IUPAC Name]
(2,2-DIMETHYL-2,3-DIHYDRO-1-BENZOFURAN-7-YL)METHANOL [ACD/IUPAC Name]
(2,2-Diméthyl-2,3-dihydro-1-benzofuran-7-yl)méthanol [French] [ACD/IUPAC Name]
2,3-Dihydro-2,2-dimethyl-7-benzofuranmethanol
38002-89-0 [RN]
7-Benzofuranmethanol, 2,3-dihydro-2,2-dimethyl- [ACD/Index Name]
(2,2-Dimethyl-2,3-dihyd robenzo2,3-bfuran-7-yl)methan-1-ol
(2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-yl) methanol
(2,2-dimethyl-2,3-dihydrobenzo[2,3-b]furan-7-yl)methan-1-ol
(2,2-Dimethyl-2,3-dihydrobenzofuran-7-yl)methanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
SDCCGMLS-0066068.P001 [DBID]
ZINC04271744 [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: 293.6±19.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 56.3±3.0 kJ/mol
    Flash Point: 127.8±15.7 °C
    Index of Refraction: 1.545
    Molar Refractivity: 51.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.99
    ACD/LogD (pH 5.5): 2.15
    ACD/BCF (pH 5.5): 25.28
    ACD/KOC (pH 5.5): 351.35
    ACD/LogD (pH 7.4): 2.15
    ACD/BCF (pH 7.4): 25.28
    ACD/KOC (pH 7.4): 351.35
    Polar Surface Area: 29 Å2
    Polarizability: 20.3±0.5 10-24cm3
    Surface Tension: 43.1±3.0 dyne/cm
    Molar Volume: 161.8±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.38E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000236 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):  1434
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  923.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-008  atm-m3/mole
   Group Method:   1.04E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.207E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -6.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.807
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8241
   Biowin2 (Non-Linear Model)     :   0.9369
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6202  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5752  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5200
   Biowin6 (MITI Non-Linear Model):   0.5637
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2381
 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):  0.0315 Pa (0.000236 mm Hg)
  Log Koa (Koawin est  ): 8.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53E-005 
       Octanol/air (Koa) model:  0.000157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00343 
       Mackay model           :  0.00757 
       Octanol/air (Koa) model:  0.0124 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.3715 E-12 cm3/molecule-sec
      Half-Life =     0.279 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.345 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0055 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.04
      Log Koc:  1.716 

 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 = 0.546 (BCF = 3.516)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.516E+004  hours   (3132 days)
    Half-Life from Model Lake :   8.2E+005  hours   (3.417E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       0.0679          6.69         1000       
   Water     18              900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  0.137           8.1e+003     0          
     Persistence Time: 1.41e+003 hr

    Click to predict properties on the Chemicalize site


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