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ChemSpider 2D Image | 2-(2-Methyl-2-propanyl)phenolate | C10H13O

2-(2-Methyl-2-propanyl)phenolate

  • Molecular FormulaC10H13O
  • Average mass149.210 Da
  • Monoisotopic mass149.097183 Da
  • ChemSpider ID11483234

  • Charge - Charge

More details:

Date of deprecation: 11:53, May 7, 2024
Reason for deprecation: Deprecate record:

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-(2-Methyl-2-propanyl)phenolat [German] [ACD/IUPAC Name]
2-(2-Methyl-2-propanyl)phenolate [ACD/IUPAC Name]
2-(2-Méthyl-2-propanyl)phénolate [French] [ACD/IUPAC Name]
Phenol, 2-(1,1-dimethylethyl)-, ion(1-) [ACD/Index Name]

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

Density:
Boiling Point: 221.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.0 mmHg at 25°C
Enthalpy of Vaporization: 47.6±0.0 kJ/mol
Flash Point: 98.9±0.0 °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: 3.27
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 180.47
ACD/KOC (pH 5.5): 1434.62
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 180.45
ACD/KOC (pH 7.4): 1434.46
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) =  3.42
    Log Kow (Exper. database match) =  3.31
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0531  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -6.8 deg C
    BP  (exp database):  223 deg C
    VP  (exp database):  9.00E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  428.9
       log Kow used: 3.31 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  700 mg/L (25 deg C)
        Exper. Ref:  HEDOC

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1315.9 mg/L
    Wat Sol (Exper. database match) =  700.00
       Exper. Ref:  HEDOC

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-006  atm-m3/mole
   Group Method:   1.44E-006  atm-m3/mole
   Exper Database: 2.54E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.447E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (exp database)
  Log Kaw used:  -2.984  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6079
   Biowin2 (Non-Linear Model)     :   0.5152
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7115  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5173  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4312
   Biowin6 (MITI Non-Linear Model):   0.4050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0379
 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):  12 Pa (0.09 mm Hg)
  Log Koa (Koawin est  ): 6.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.5E-007 
       Octanol/air (Koa) model:  4.83E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.03E-006 
       Mackay model           :  2E-005 
       Octanol/air (Koa) model:  3.86E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.6234 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.160 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.45E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1952
      Log Koc:  3.291 

 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 = 1.399 (BCF = 25.04)
       log Kow used: 3.31 (expkow database)

 Volatilization from Water:
    Henry LC:  2.54E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       29.5  hours   (1.229 days)
    Half-Life from Model Lake :      424.6  hours   (17.69 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.16  percent
    Total to Air:                1.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.314           6.32         1000       
   Water     17              900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  0.79            8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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