ChemSpider 2D Image | 2,6-Diisopropylphenolate | C12H17O

2,6-Diisopropylphenolate

  • Molecular FormulaC12H17O
  • Average mass177.263 Da
  • Monoisotopic mass177.128494 Da
  • ChemSpider ID11457787

  • Charge - Charge

More details:

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

2,6-Diisopropylphenolat [German] [ACD/IUPAC Name]
2,6-Diisopropylphenolate [ACD/IUPAC Name]
2,6-Diisopropylphénolate [French] [ACD/IUPAC Name]
Phenol, 2,6-bis(1-methylethyl)-, ion(1-) [ACD/Index Name]
2,6-diisopropylphenoxide

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

Density:
Boiling Point: 256.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 51.3±3.0 kJ/mol
Flash Point: 107.5±7.2 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 520.42
ACD/KOC (pH 5.5): 3061.74
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 520.29
ACD/KOC (pH 7.4): 3060.99
Polar Surface Area: 23 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.57
    Log Kow (Exper. database match) =  3.79
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00805  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  18 deg C
    BP  (exp database):  256 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  123.8
       log Kow used: 3.79 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  154.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-006  atm-m3/mole
   Group Method:   3.46E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.525E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (exp database)
  Log Kaw used:  -4.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8878
   Biowin2 (Non-Linear Model)     :   0.9269
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7119  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4932  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2528
   Biowin6 (MITI Non-Linear Model):   0.2369
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1495
 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):  1.06 Pa (0.00796 mm Hg)
  Log Koa (Koawin est  ): 7.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83E-006 
       Octanol/air (Koa) model:  1.75E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000102 
       Mackay model           :  0.000226 
       Octanol/air (Koa) model:  0.00139 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.9505 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.424 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000164 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6812
      Log Koc:  3.833 

 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 = 2.218 (BCF = 165.3)
       log Kow used: 3.79 (expkow database)

 Volatilization from Water:
    Henry LC:  3.46E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      227.3  hours   (9.471 days)
    Half-Life from Model Lake :       2592  hours   (108 days)

 Removal In Wastewater Treatment:
    Total removal:              21.61  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.20  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.206           4.85         1000       
   Water     17.3            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  2.49            8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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