ChemSpider 2D Image | 2,4-Di-tert-butoxy-5-[3-(methylsulfanyl)phenyl]pyrimidine | C19H26N2O2S

2,4-Di-tert-butoxy-5-[3-(methylsulfanyl)phenyl]pyrimidine

  • Molecular FormulaC19H26N2O2S
  • Average mass346.487 Da
  • Monoisotopic mass346.171509 Da
  • ChemSpider ID715378

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

2,4-Bis[(2-methyl-2-propanyl)oxy]-5-[3-(methylsulfanyl)phenyl]pyrimidin [German] [ACD/IUPAC Name]
2,4-Bis[(2-methyl-2-propanyl)oxy]-5-[3-(methylsulfanyl)phenyl]pyrimidine [ACD/IUPAC Name]
2,4-Bis[(2-méthyl-2-propanyl)oxy]-5-[3-(méthylsulfanyl)phényl]pyrimidine [French] [ACD/IUPAC Name]
2,4-Di-tert-butoxy-5-[3-(methylsulfanyl)phenyl]pyrimidine
Pyrimidine, 2,4-bis(1,1-dimethylethoxy)-5-[3-(methylthio)phenyl]- [ACD/Index Name]
178411-12-6 [RN]
2,4-bis[(2-methylpropan-2-yl)oxy]-5-(3-methylsulfanylphenyl)pyrimidine
2,4-ditert-butoxy-5-[3-(methylsulfanyl)phenyl]pyrimidine
AC1LGC3J
AG-B-84359
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI-942/11540806 [DBID]
ZINC00334029 [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: 458.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.1±3.0 kJ/mol
    Flash Point: 230.8±31.5 °C
    Index of Refraction: 1.563
    Molar Refractivity: 100.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.72
    ACD/LogD (pH 5.5): 5.33
    ACD/BCF (pH 5.5): 6665.27
    ACD/KOC (pH 5.5): 18986.83
    ACD/LogD (pH 7.4): 5.34
    ACD/BCF (pH 7.4): 6677.40
    ACD/KOC (pH 7.4): 19021.38
    Polar Surface Area: 70 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 47.2±5.0 dyne/cm
    Molar Volume: 308.7±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) =  6.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-008  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  0.01685
       log Kow used: 6.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.80125 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.657E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.54  (KowWin est)
  Log Kaw used:  -6.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4786
   Biowin2 (Non-Linear Model)     :   0.2971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8930  (months      )
   Biowin4 (Primary Survey Model) :   3.1952  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2510
   Biowin6 (MITI Non-Linear Model):   0.0357
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5105
 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):  0.000161 Pa (1.21E-006 mm Hg)
  Log Koa (Koawin est  ): 12.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0186 
       Octanol/air (Koa) model:  2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.402 
       Mackay model           :  0.598 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.0541 E-12 cm3/molecule-sec
      Half-Life =     0.411 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.926 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.5 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.816E+004
      Log Koc:  4.259 

 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 = 4.337 (BCF = 2.173e+004)
       log Kow used: 6.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.048E+005  hours   (4366 days)
    Half-Life from Model Lake : 1.143E+006  hours   (4.764E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.49  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.71  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       0.0285          9.85         1000       
   Water     1.66            1.44e+003    1000       
   Soil      41              2.88e+003    1000       
   Sediment  57.4            1.3e+004     0          
     Persistence Time: 5.31e+003 hr

    Click to predict properties on the Chemicalize site


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