Found 253 results

Search term: MF = 'C_{16}H_{12}ClN_{3}S'
ChemSpider 2D Image | 4-Chloro-6-[(phenylsulfanyl)methyl]-2-(4-pyridinyl)pyrimidine | C16H12ClN3S

4-Chloro-6-[(phenylsulfanyl)methyl]-2-(4-pyridinyl)pyrimidine

  • Molecular FormulaC16H12ClN3S
  • Average mass313.805 Da
  • Monoisotopic mass313.044037 Da
  • ChemSpider ID1217181

More details:

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

4-Chlor-6-[(phenylsulfanyl)methyl]-2-(4-pyridinyl)pyrimidin [German] [ACD/IUPAC Name]
4-Chloro-6-[(phenylsulfanyl)methyl]-2-(4-pyridinyl)pyrimidine [ACD/IUPAC Name]
4-Chloro-6-[(phénylsulfanyl)méthyl]-2-(4-pyridinyl)pyrimidine [French] [ACD/IUPAC Name]
Pyrimidine, 4-chloro-6-[(phenylthio)methyl]-2-(4-pyridinyl)- [ACD/Index Name]
[6-chloro-2-(4-pyridinyl)-4-pyrimidinyl]methyl phenyl sulfide
337923-25-8 [RN]
4-chloro-6-[(phenylsulfanyl)methyl]-2-(pyridin-4-yl)pyrimidine
MFCD01315268 [MDL number]

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

ZINC01387485 [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: 415.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.3±3.0 kJ/mol
    Flash Point: 205.4±28.7 °C
    Index of Refraction: 1.682
    Molar Refractivity: 87.0±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 3.68
    ACD/BCF (pH 5.5): 368.70
    ACD/KOC (pH 5.5): 2392.31
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 368.73
    ACD/KOC (pH 7.4): 2392.51
    Polar Surface Area: 64 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 70.4±5.0 dyne/cm
    Molar Volume: 229.8±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-008  (Modified Grain method)
    Subcooled liquid VP: 5.28E-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):  11.11
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41704 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.791E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -8.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3893
   Biowin2 (Non-Linear Model)     :   0.0355
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1069  (months      )
   Biowin4 (Primary Survey Model) :   3.2158  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2223
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3314
 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):  7.04E-005 Pa (5.28E-007 mm Hg)
  Log Koa (Koawin est  ): 12.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0426 
       Octanol/air (Koa) model:  0.548 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.606 
       Mackay model           :  0.773 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.0279 E-12 cm3/molecule-sec
      Half-Life =     0.509 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.104 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.69 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.381E+005
      Log Koc:  5.140 

 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 = 1.971 (BCF = 93.54)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.23E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.211E+007  hours   (1.338E+006 days)
    Half-Life from Model Lake : 3.503E+008  hours   (1.46E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       0.000486        12.2         1000       
   Water     9.26            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.739           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement