ChemSpider 2D Image | (2R)-2-Methyl-3-[4-(2-methyl-2-propanyl)phenyl]-1-propanol | C14H22O

(2R)-2-Methyl-3-[4-(2-methyl-2-propanyl)phenyl]-1-propanol

  • Molecular FormulaC14H22O
  • Average mass206.324 Da
  • Monoisotopic mass206.167068 Da
  • ChemSpider ID1266288

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-Methyl-3-[4-(2-methyl-2-propanyl)phenyl]-1-propanol [ACD/IUPAC Name]
(2R)-2-Methyl-3-[4-(2-methyl-2-propanyl)phenyl]-1-propanol [German] [ACD/IUPAC Name]
(2R)-2-Méthyl-3-[4-(2-méthyl-2-propanyl)phényl]-1-propanol [French] [ACD/IUPAC Name]
Benzenepropanol, 4-(1,1-dimethylethyl)-β-methyl-, (βR)- [ACD/Index Name]
(2R)-3-(4-tert-butylphenyl)-2-methylpropan-1-ol
145214-82-0 [RN]

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

ZINC01571255 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 302.4±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.3±3.0 kJ/mol
Flash Point: 114.8±15.1 °C
Index of Refraction: 1.503
Molar Refractivity: 64.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 733.11
ACD/KOC (pH 5.5): 3912.83
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 733.11
ACD/KOC (pH 7.4): 3912.83
Polar Surface Area: 20 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 219.8±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.82E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000148 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):  23.65
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-006  atm-m3/mole
   Group Method:   5.35E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.829E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -4.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6788
   Biowin2 (Non-Linear Model)     :   0.5126
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6162  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4575  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3046
   Biowin6 (MITI Non-Linear Model):   0.2202
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3270
 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):  0.0197 Pa (0.000148 mm Hg)
  Log Koa (Koawin est  ): 8.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000152 
       Octanol/air (Koa) model:  0.00011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00546 
       Mackay model           :  0.012 
       Octanol/air (Koa) model:  0.00872 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.7263 E-12 cm3/molecule-sec
      Half-Life =     0.726 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.716 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00874 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  615.8
      Log Koc:  2.789 

 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 = 2.026 (BCF = 106.2)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1573  hours   (65.56 days)
    Half-Life from Model Lake : 1.729E+004  hours   (720.2 days)

 Removal In Wastewater Treatment:
    Total removal:              49.61  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.49            17.4         1000       
   Water     15              900          1000       
   Soil      75.9            1.8e+003     1000       
   Sediment  8.57            8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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