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ChemSpider 2D Image | 5-(4-Butoxybenzyl)-4-chloro-2-(methylsulfanyl)-6-(1-piperidinyl)pyrimidine | C21H28ClN3OS

5-(4-Butoxybenzyl)-4-chloro-2-(methylsulfanyl)-6-(1-piperidinyl)pyrimidine

  • Molecular FormulaC21H28ClN3OS
  • Average mass405.984 Da
  • Monoisotopic mass405.164154 Da
  • ChemSpider ID1464545

More details:

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

5-(4-Butoxybenzyl)-4-chlor-2-(methylsulfanyl)-6-(1-piperidinyl)pyrimidin [German] [ACD/IUPAC Name]
5-(4-Butoxybenzyl)-4-chloro-2-(methylsulfanyl)-6-(1-piperidinyl)pyrimidine [ACD/IUPAC Name]
5-(4-Butoxybenzyl)-4-chloro-2-(méthylsulfanyl)-6-(1-pipéridinyl)pyrimidine [French] [ACD/IUPAC Name]
5-(4-butoxybenzyl)-4-chloro-2-(methylsulfanyl)-6-(piperidin-1-yl)pyrimidine
butyl 4-{[4-chloro-2-(methylsulfanyl)-6-(1-piperidinyl)-5-pyrimidinyl]methyl}phenyl ether
Pyrimidine, 5-[(4-butoxyphenyl)methyl]-4-chloro-2-(methylthio)-6-(1-piperidinyl)- [ACD/Index Name]
23994-47-0 [RN]
5-[(4-butoxyphenyl)methyl]-4-chloro-2-methylsulfanyl-6-piperidin-1-ylpyrimidine

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

ZINC02277349 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 556.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.8±3.0 kJ/mol
    Flash Point: 290.5±30.1 °C
    Index of Refraction: 1.604
    Molar Refractivity: 114.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.43
    ACD/LogD (pH 5.5): 5.98
    ACD/BCF (pH 5.5): 20473.65
    ACD/KOC (pH 5.5): 42364.19
    ACD/LogD (pH 7.4): 5.98
    ACD/BCF (pH 7.4): 20562.46
    ACD/KOC (pH 7.4): 42547.95
    Polar Surface Area: 64 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 56.2±5.0 dyne/cm
    Molar Volume: 332.6±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) =  7.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.89E-010  (Modified Grain method)
    Subcooled liquid VP: 3.62E-008 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):  0.002553
       log Kow used: 7.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.059203 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.140E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.07  (KowWin est)
  Log Kaw used:  -5.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4616
   Biowin2 (Non-Linear Model)     :   0.0890
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0060  (months      )
   Biowin4 (Primary Survey Model) :   3.0863  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1542
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9655
 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):  4.83E-006 Pa (3.62E-008 mm Hg)
  Log Koa (Koawin est  ): 12.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.622 
       Octanol/air (Koa) model:  2.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.6641 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.794 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.029E+005
      Log Koc:  5.012 

 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 = 4.708 (BCF = 5.099e+004)
       log Kow used: 7.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.769E+004  hours   (1571 days)
    Half-Life from Model Lake : 4.114E+005  hours   (1.714E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  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       0.0149          1.59         1000       
   Water     1.53            1.44e+003    1000       
   Soil      31.4            2.88e+003    1000       
   Sediment  67              1.3e+004     0          
     Persistence Time: 4.67e+003 hr

    Click to predict properties on the Chemicalize site


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