ChemSpider 2D Image | 5-[(4-Methylbenzyl)sulfanyl]-2-(2-methyl-2-propanyl)pyrimidine | C16H20N2S

5-[(4-Methylbenzyl)sulfanyl]-2-(2-methyl-2-propanyl)pyrimidine

  • Molecular FormulaC16H20N2S
  • Average mass272.408 Da
  • Monoisotopic mass272.134705 Da
  • ChemSpider ID2078283

More details:

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

5-[(4-Methylbenzyl)sulfanyl]-2-(2-methyl-2-propanyl)pyrimidin [German] [ACD/IUPAC Name]
5-[(4-Methylbenzyl)sulfanyl]-2-(2-methyl-2-propanyl)pyrimidine [ACD/IUPAC Name]
5-[(4-Méthylbenzyl)sulfanyl]-2-(2-méthyl-2-propanyl)pyrimidine [French] [ACD/IUPAC Name]
Pyrimidine, 2-(1,1-dimethylethyl)-5-[[(4-methylphenyl)methyl]thio]- [ACD/Index Name]
2-(tert-butyl)-5-[(4-methylbenzyl)thio]pyrimidine
264225-98-1 [RN]
2-TERT-BUTYL-5-{[(4-METHYLPHENYL)METHYL]SULFANYL}PYRIMIDINE
MFCD00113375 [MDL number]

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

ZINC00166492 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 387.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.2±3.0 kJ/mol
Flash Point: 188.2±24.6 °C
Index of Refraction: 1.583
Molar Refractivity: 82.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1682.70
ACD/KOC (pH 5.5): 7091.97
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1682.79
ACD/KOC (pH 7.4): 7092.34
Polar Surface Area: 51 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 48.5±5.0 dyne/cm
Molar Volume: 247.9±5.0 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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-006  (Modified Grain method)
    Subcooled liquid VP: 3.77E-005 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):  1.696
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0888 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.382E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -6.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4886
   Biowin2 (Non-Linear Model)     :   0.1186
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3102  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2327  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0056
   Biowin6 (MITI Non-Linear Model):   0.0184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6886
 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):  0.00503 Pa (3.77E-005 mm Hg)
  Log Koa (Koawin est  ): 10.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000597 
       Octanol/air (Koa) model:  0.0157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0211 
       Mackay model           :  0.0456 
       Octanol/air (Koa) model:  0.557 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.9035 E-12 cm3/molecule-sec
      Half-Life =     0.673 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.071 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0333 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.609E+004
      Log Koc:  4.417 

 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 = 2.923 (BCF = 838.1)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.93E+004  hours   (2054 days)
    Half-Life from Model Lake :  5.38E+005  hours   (2.242E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  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       0.102           16.1         1000       
   Water     10.3            900          1000       
   Soil      77.2            1.8e+003     1000       
   Sediment  12.4            8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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