ChemSpider 2D Image | 2,2-Dimethyl-6-chromanol | C11H14O2

2,2-Dimethyl-6-chromanol

  • Molecular FormulaC11H14O2
  • Average mass178.228 Da
  • Monoisotopic mass178.099380 Da
  • ChemSpider ID133044

More details:

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

2,2-dimethyl-3,4-dihydro-2H-chromen-6-ol
2,2-Dimethyl-6-chromanol [ACD/IUPAC Name]
2,2-Dimethyl-6-chromanol [German] [ACD/IUPAC Name]
2,2-Diméthyl-6-chromanol [French] [ACD/IUPAC Name]
2,2-Dimethylchroman-6-ol
2H-1-Benzopyran-6-ol, 3,4-dihydro-2,2-dimethyl- [ACD/Index Name]
1886-42-6 [RN]
2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-ol
2,2-dimethyl-3,4-dihydrochromen-6-ol
2,2-dimethyl-6-hydroxychroman
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00338213 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 302.2±31.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.4±3.0 kJ/mol
    Flash Point: 133.8±19.1 °C
    Index of Refraction: 1.537
    Molar Refractivity: 51.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.10
    ACD/LogD (pH 5.5): 2.99
    ACD/BCF (pH 5.5): 109.59
    ACD/KOC (pH 5.5): 1003.87
    ACD/LogD (pH 7.4): 2.99
    ACD/BCF (pH 7.4): 109.52
    ACD/KOC (pH 7.4): 1003.21
    Polar Surface Area: 29 Å2
    Polarizability: 20.3±0.5 10-24cm3
    Surface Tension: 41.3±3.0 dyne/cm
    Molar Volume: 164.1±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000617  (Modified Grain method)
    Subcooled liquid VP: 0.00192 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):  271.5
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  703 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-008  atm-m3/mole
   Group Method:   2.08E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.329E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -5.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7812
   Biowin2 (Non-Linear Model)     :   0.9233
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5166  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4854  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4985
   Biowin6 (MITI Non-Linear Model):   0.5254
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0734
 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):  0.256 Pa (0.00192 mm Hg)
  Log Koa (Koawin est  ): 9.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-005 
       Octanol/air (Koa) model:  0.00039 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000423 
       Mackay model           :  0.000937 
       Octanol/air (Koa) model:  0.0303 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.8958 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.648 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00068 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1609
      Log Koc:  3.206 

 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 = 1.911 (BCF = 81.45)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3759  hours   (156.6 days)
    Half-Life from Model Lake : 4.112E+004  hours   (1713 days)

 Removal In Wastewater Treatment:
    Total removal:              10.77  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.132           3.3          1000       
   Water     17.8            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  0.997           8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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