ChemSpider 2D Image | 2-Methyl-2-phenyl-1-propanol | C10H14O

2-Methyl-2-phenyl-1-propanol

  • Molecular FormulaC10H14O
  • Average mass150.218 Da
  • Monoisotopic mass150.104462 Da
  • ChemSpider ID190307

More details:

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

2173-69-5 [RN]
2-Methyl-2-phenyl-1-propanol [ACD/IUPAC Name]
2-Methyl-2-phenyl-1-propanol [German] [ACD/IUPAC Name]
2-Méthyl-2-phényl-1-propanol [French] [ACD/IUPAC Name]
2-methyl-2-phenylpropan-1-ol
Benzeneethanol, b,b-dimethyl-
Benzeneethanol, β,β-dimethyl- [ACD/Index Name]
β,β-Dimethylbenzeneethanol
[2173-69-5] [RN]
2-Methyl -2-phenyl-1-propanol
More...

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

NSC956 [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: 215.0±8.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 47.7±3.0 kJ/mol
    Flash Point: 93.1±8.9 °C
    Index of Refraction: 1.513
    Molar Refractivity: 46.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.06
    ACD/LogD (pH 5.5): 2.28
    ACD/BCF (pH 5.5): 31.94
    ACD/KOC (pH 5.5): 415.32
    ACD/LogD (pH 7.4): 2.28
    ACD/BCF (pH 7.4): 31.94
    ACD/KOC (pH 7.4): 415.32
    Polar Surface Area: 20 Å2
    Polarizability: 18.3±0.5 10-24cm3
    Surface Tension: 34.4±3.0 dyne/cm
    Molar Volume: 153.6±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  243.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00505  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2029
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2706.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-007  atm-m3/mole
   Group Method:   1.34E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.920E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -4.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7789
   Biowin2 (Non-Linear Model)     :   0.8879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8371  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6119  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5853
   Biowin6 (MITI Non-Linear Model):   0.6595
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2425
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.644 Pa (0.00483 mm Hg)
  Log Koa (Koawin est  ): 7.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.66E-006 
       Octanol/air (Koa) model:  3.25E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000168 
       Mackay model           :  0.000373 
       Octanol/air (Koa) model:  0.00026 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.7912 E-12 cm3/molecule-sec
      Half-Life =     1.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00027 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  70.95
      Log Koc:  1.851 

 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 = 0.527 (BCF = 3.365)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5356  hours   (223.2 days)
    Half-Life from Model Lake : 5.854E+004  hours   (2439 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       1.13            29.2         1000       
   Water     23.4            360          1000       
   Soil      75.3            720          1000       
   Sediment  0.149           3.24e+003    0          
     Persistence Time: 558 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  243.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00505  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2029
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2706.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-007  atm-m3/mole
   Group Method:   1.34E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.920E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -4.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7789
   Biowin2 (Non-Linear Model)     :   0.8879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8371  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6119  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5853
   Biowin6 (MITI Non-Linear Model):   0.6595
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2425
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.644 Pa (0.00483 mm Hg)
  Log Koa (Koawin est  ): 7.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.66E-006 
       Octanol/air (Koa) model:  3.25E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000168 
       Mackay model           :  0.000373 
       Octanol/air (Koa) model:  0.00026 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.7912 E-12 cm3/molecule-sec
      Half-Life =     1.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00027 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  70.95
      Log Koc:  1.851 

 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 = 0.527 (BCF = 3.365)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5356  hours   (223.2 days)
    Half-Life from Model Lake : 5.854E+004  hours   (2439 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       1.13            29.2         1000       
   Water     23.4            360          1000       
   Soil      75.3            720          1000       
   Sediment  0.149           3.24e+003    0          
     Persistence Time: 558 hr

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