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ChemSpider 2D Image | 2,2-Dimethyl-3-(3-tolyl)propan-1-ol | C12H18O

2,2-Dimethyl-3-(3-tolyl)propan-1-ol

  • Molecular FormulaC12H18O
  • Average mass178.271 Da
  • Monoisotopic mass178.135757 Da
  • ChemSpider ID153285

More details:

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

2,2-Dimethyl-3-(3-tolyl)propan-1-ol [ACD/IUPAC Name]
103694-68-4 [RN]
2,2-Dimethyl-3-(3-methylphenyl)-1-propanol
2,2-Dimethyl-3-(3-methylphenyl)-1-propanol [German] [ACD/IUPAC Name]
2,2-Diméthyl-3-(3-méthylphényl)-1-propanol [French] [ACD/IUPAC Name]
2,2-Dimethyl-3-(3-methylphenyl)propan-1-ol [ACD/IUPAC Name]
2,2-Dimethyl-3-(3-methylphenyl)propanol [ACD/IUPAC Name]
2,2-Dimethyl-3-(3-tolyl)propaan-1-ol [Dutch]
2,2-Dimethyl-3-(3-tolyl)propane-1-ol [French]
3-(2,2-dimethyl-3-hydroxypropyl)toluene
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 276.9±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.4±3.0 kJ/mol
    Flash Point: 112.4±14.5 °C
    Index of Refraction: 1.516
    Molar Refractivity: 56.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.04
    ACD/LogD (pH 5.5): 3.04
    ACD/BCF (pH 5.5): 119.47
    ACD/KOC (pH 5.5): 1067.84
    ACD/LogD (pH 7.4): 3.04
    ACD/BCF (pH 7.4): 119.47
    ACD/KOC (pH 7.4): 1067.84
    Polar Surface Area: 20 Å2
    Polarizability: 22.2±0.5 10-24cm3
    Surface Tension: 35.4±3.0 dyne/cm
    Molar Volume: 185.6±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000335  (Modified Grain method)
    Subcooled liquid VP: 0.000582 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):  195.3
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  278.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.45E-007  atm-m3/mole
   Group Method:   3.70E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.024E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -4.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.996
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7468
   Biowin2 (Non-Linear Model)     :   0.7361
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6034  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4295  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4794
   Biowin6 (MITI Non-Linear Model):   0.4784
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3738
 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):  0.0776 Pa (0.000582 mm Hg)
  Log Koa (Koawin est  ): 7.996
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.87E-005 
       Octanol/air (Koa) model:  2.43E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00139 
       Mackay model           :  0.00308 
       Octanol/air (Koa) model:  0.00194 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.4288 E-12 cm3/molecule-sec
      Half-Life =     0.580 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.965 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00224 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  205.1
      Log Koc:  2.312 

 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 = 1.327 (BCF = 21.21)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2114  hours   (88.09 days)
    Half-Life from Model Lake : 2.318E+004  hours   (965.7 days)

 Removal In Wastewater Treatment:
    Total removal:              12.60  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.437           13.9         1000       
   Water     17.1            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  1.18            8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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