ChemSpider 2D Image | 3-(4-tert-Butyl-phenyl)-propan-1-ol | C13H20O

3-(4-tert-Butyl-phenyl)-propan-1-ol

  • Molecular FormulaC13H20O
  • Average mass192.297 Da
  • Monoisotopic mass192.151413 Da
  • ChemSpider ID13662335

More details:

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

3-(4-tert-Butyl-phenyl)-propan-1-ol
3-[4-(2-Methyl-2-propanyl)phenyl]-1-propanol [ACD/IUPAC Name]
3-[4-(2-Methyl-2-propanyl)phenyl]-1-propanol [German] [ACD/IUPAC Name]
3-[4-(2-Méthyl-2-propanyl)phényl]-1-propanol [French] [ACD/IUPAC Name]
4-(1,1-Dimethylethyl)benzenepropanol
78574-08-0 [RN]
Benzenepropanol, 4-(1,1-dimethylethyl)- [ACD/Index Name]
3-(4-(Tert-butyl)phenyl)propan-1-ol
3-(4-tert-Butylphenyl)-1-propanol
3-(4-tert-butylphenyl)propan-1-ol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 291.0±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 56.0±3.0 kJ/mol
    Flash Point: 114.5±14.5 °C
    Index of Refraction: 1.507
    Molar Refractivity: 60.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.57
    ACD/LogD (pH 5.5): 3.62
    ACD/BCF (pH 5.5): 334.13
    ACD/KOC (pH 5.5): 2229.57
    ACD/LogD (pH 7.4): 3.62
    ACD/BCF (pH 7.4): 334.13
    ACD/KOC (pH 7.4): 2229.57
    Polar Surface Area: 20 Å2
    Polarizability: 23.9±0.5 10-24cm3
    Surface Tension: 33.5±3.0 dyne/cm
    Molar Volume: 203.0±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.94E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000216 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):  63.39
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.137 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.89E-007  atm-m3/mole
   Group Method:   3.15E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.968E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -4.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.363
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6855
   Biowin2 (Non-Linear Model)     :   0.5621
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6472  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4778  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4460
   Biowin6 (MITI Non-Linear Model):   0.4135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0556
 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):  0.0288 Pa (0.000216 mm Hg)
  Log Koa (Koawin est  ): 8.363
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000104 
       Octanol/air (Koa) model:  5.66E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00375 
       Mackay model           :  0.00826 
       Octanol/air (Koa) model:  0.00451 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.0370 E-12 cm3/molecule-sec
      Half-Life =     0.820 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.845 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00601 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  380.2
      Log Koc:  2.580 

 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 = 1.705 (BCF = 50.67)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2579  hours   (107.5 days)
    Half-Life from Model Lake : 2.825E+004  hours   (1177 days)

 Removal In Wastewater Treatment:
    Total removal:              28.72  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       0.506           19.7         1000       
   Water     15.7            900          1000       
   Soil      80.4            1.8e+003     1000       
   Sediment  3.45            8.1e+003     0          
     Persistence Time: 1.22e+003 hr

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