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ChemSpider 2D Image | 1-(4-tert-Butylphenyl)-2-(4-pyrimidinyl)ethanol | C16H20N2O

1-(4-tert-Butylphenyl)-2-(4-pyrimidinyl)ethanol

  • Molecular FormulaC16H20N2O
  • Average mass256.343 Da
  • Monoisotopic mass256.157562 Da
  • ChemSpider ID2041744

More details:






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

1-(4-tert-Butylphenyl)-2-(4-pyrimidinyl)ethanol
1-(4-tert-Butylphenyl)-2-(pyrimidin-4-yl)ethanol
1-[4-(2-Methyl-2-propanyl)phenyl]-2-(4-pyrimidinyl)ethanol [ACD/IUPAC Name]
1-[4-(2-Methyl-2-propanyl)phenyl]-2-(4-pyrimidinyl)ethanol [German] [ACD/IUPAC Name]
1-[4-(2-Méthyl-2-propanyl)phényl]-2-(4-pyrimidinyl)éthanol [French] [ACD/IUPAC Name]
4-Pyrimidineethanol, α-[4-(1,1-dimethylethyl)phenyl]- [ACD/Index Name]
[849021-31-4]
1-(4-(tert-butyl)phenyl)-2-(pyrimidin-4-yl)ethanol
1-(4-tert-Butylphenyl)-2-(pyrimidin-4-yl)ethan-1-ol
1-(4-tert-Butylphenyl)-2-pyrimidin-4-yl ethanol
More...

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

MFCD03426054 [DBID]
CCRIS 4693 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 384.2±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.7±3.0 kJ/mol
Flash Point: 186.1±25.1 °C
Index of Refraction: 1.566
Molar Refractivity: 76.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 49.93
ACD/KOC (pH 5.5): 571.81
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 49.94
ACD/KOC (pH 7.4): 571.95
Polar Surface Area: 46 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 234.3±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.67E-008  (Modified Grain method)
    Subcooled liquid VP: 1.19E-006 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):  53.38
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  974 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.110E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -8.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6550
   Biowin2 (Non-Linear Model)     :   0.3408
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5057  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3854  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1716
   Biowin6 (MITI Non-Linear Model):   0.0806
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3608
 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):  0.000159 Pa (1.19E-006 mm Hg)
  Log Koa (Koawin est  ): 11.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0189 
       Octanol/air (Koa) model:  0.211 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.406 
       Mackay model           :  0.602 
       Octanol/air (Koa) model:  0.944 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2635 E-12 cm3/molecule-sec
      Half-Life =     0.658 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.892 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.504 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  805.7
      Log Koc:  2.906 

 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 = 1.004 (BCF = 10.1)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.875E+007  hours   (1.198E+006 days)
    Half-Life from Model Lake : 3.137E+008  hours   (1.307E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000443        15.8         1000       
   Water     12.6            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.329           8.1e+003     0          
     Persistence Time: 1.79e+003 hr




                    

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