ChemSpider 2D Image | 4-[(4-Methoxyphenyl)sulfanyl]-2-(2-pyridinyl)-6-(trifluoromethyl)pyrimidine | C17H12F3N3OS

4-[(4-Methoxyphenyl)sulfanyl]-2-(2-pyridinyl)-6-(trifluoromethyl)pyrimidine

  • Molecular FormulaC17H12F3N3OS
  • Average mass363.357 Da
  • Monoisotopic mass363.065308 Da
  • ChemSpider ID1217125

More details:

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

4-[(4-Methoxyphenyl)sulfanyl]-2-(2-pyridinyl)-6-(trifluormethyl)pyrimidin [German] [ACD/IUPAC Name]
4-[(4-Methoxyphenyl)sulfanyl]-2-(2-pyridinyl)-6-(trifluoromethyl)pyrimidine [ACD/IUPAC Name]
4-[(4-Méthoxyphényl)sulfanyl]-2-(2-pyridinyl)-6-(trifluorométhyl)pyrimidine [French] [ACD/IUPAC Name]
Pyrimidine, 4-[(4-methoxyphenyl)thio]-2-(2-pyridinyl)-6-(trifluoromethyl)- [ACD/Index Name]
338418-07-8 [RN]
4-[(4-methoxyphenyl)sulfanyl]-2-(pyridin-2-yl)-6-(trifluoromethyl)pyrimidine
4-[(4-methoxyphenyl)thio]-2-(2-pyridyl)-6-(trifluoromethyl)pyrimidine
methyl 4-{[2-(2-pyridinyl)-6-(trifluoromethyl)-4-pyrimidinyl]sulfanyl}phenyl ether
METHYL-4-([2-(2-PYRIDINYL)-6-(TRIFLUOROMETHYL)-4-PYRIMIDINYL]SULFANYL)PHENYL ETHER
MFCD00139795 [MDL number]

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

Bionet1_000309 [DBID]
CDS1_001285 [DBID]
DivK1c_002325 [DBID]
MLS000543238 [DBID]
SMR000169207 [DBID]
ZINC01387412 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 424.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 65.2±3.0 kJ/mol
    Flash Point: 210.3±28.7 °C
    Index of Refraction: 1.612
    Molar Refractivity: 88.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.38
    ACD/LogD (pH 5.5): 4.28
    ACD/BCF (pH 5.5): 1058.45
    ACD/KOC (pH 5.5): 5089.29
    ACD/LogD (pH 7.4): 4.28
    ACD/BCF (pH 7.4): 1058.45
    ACD/KOC (pH 7.4): 5089.30
    Polar Surface Area: 73 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 59.1±5.0 dyne/cm
    Molar Volume: 255.7±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-008  (Modified Grain method)
    Subcooled liquid VP: 6.35E-007 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):  2.613
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34553 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.342E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -8.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.714
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0315
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6109  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1075  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0806
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7167
 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):  8.47E-005 Pa (6.35E-007 mm Hg)
  Log Koa (Koawin est  ): 12.714
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0354 
       Octanol/air (Koa) model:  1.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.561 
       Mackay model           :  0.739 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.0691 E-12 cm3/molecule-sec
      Half-Life =     0.710 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.518 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.65 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.349E+005
      Log Koc:  5.371 

 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 = 2.270 (BCF = 186.2)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.263E+007  hours   (1.36E+006 days)
    Half-Life from Model Lake :  3.56E+008  hours   (1.483E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.00016         17           1000       
   Water     4.21            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.24            3.89e+004    0          
     Persistence Time: 7.99e+003 hr

    Click to predict properties on the Chemicalize site


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