4,6-Dimethyl-2-{[(5-{[(2E)-3-phenyl-2-propen-1-yl]sulfanyl}-1,3,4-oxadiazol-2-yl)methyl]sulfanyl}pyrimidine

Molecular FormulaC₁₈H₁₈N₄OS₂
Average mass370.492 Da
Monoisotopic mass370.092194 Da
ChemSpider ID1287516

- Double-bond stereo

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Names and Synonyms

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

4,6-Dimethyl-2-{[(5-{[(2E)-3-phenyl-2-propen-1-yl]sulfanyl}-1,3,4-oxadiazol-2-yl)methyl]sulfanyl}pyrimidin [German] [ACD/IUPAC Name]

4,6-Dimethyl-2-{[(5-{[(2E)-3-phenyl-2-propen-1-yl]sulfanyl}-1,3,4-oxadiazol-2-yl)methyl]sulfanyl}pyrimidine [ACD/IUPAC Name]

4,6-Diméthyl-2-{[(5-{[(2E)-3-phényl-2-propén-1-yl]sulfanyl}-1,3,4-oxadiazol-2-yl)méthyl]sulfanyl}pyrimidine [French] [ACD/IUPAC Name]

Pyrimidine, 4,6-dimethyl-2-[[[5-[[(2E)-3-phenyl-2-propen-1-yl]thio]-1,3,4-oxadiazol-2-yl]methyl]thio]- [ACD/Index Name]

2-(cinnamylthio)-5-(((4,6-dimethylpyrimidin-2-yl)thio)methyl)-1,3,4-oxadiazole

2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazole

2-{[5-((2E)-3-phenylprop-2-enylthio)(1,3,4-oxadiazol-2-yl)]methylthio}-4,6-dimethylpyrimidine

4,6-dimethyl-2-[({5-[(3-phenyl-2-propen-1-yl)thio]-1,3,4-oxadiazol-2-yl}methyl)thio]pyrimidine

4,6-Dimethyl-2-[5-(3-phenyl-allylsulfanyl)-[1,3,4]oxadiazol-2-ylmethylsulfanyl]-pyrimidine

4,6-dimethyl-2-{[(5-{[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}-1,3,4-oxadiazol-2-yl)methyl]sulfanyl}pyrimidine

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Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.3±0.1 g/cm³
Boiling Point:	559.3±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization:	81.0±3.0 kJ/mol
Flash Point:	292.1±32.9 °C
Index of Refraction:	1.657
Molar Refractivity:	103.6±0.4 cm³
#H bond acceptors:	5
#H bond donors:	0
#Freely Rotating Bonds:	7
#Rule of 5 Violations:	0

ACD/LogP:	4.20
ACD/LogD (pH 5.5):	3.74
ACD/BCF (pH 5.5):	411.31
ACD/KOC (pH 5.5):	2587.16
ACD/LogD (pH 7.4):	3.74
ACD/BCF (pH 7.4):	411.33
ACD/KOC (pH 7.4):	2587.26
Polar Surface Area:	115 Å²
Polarizability:	41.1±0.5 10^-24cm³
Surface Tension:	70.6±5.0 dyne/cm
Molar Volume:	281.5±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.6E-011  (Modified Grain method)
    Subcooled liquid VP: 7.39E-009 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):  0.8868
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1186 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.078E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -10.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.277
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8086
   Biowin2 (Non-Linear Model)     :   0.6684
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2527  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1810  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2517
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3903
 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):  9.85E-007 Pa (7.39E-009 mm Hg)
  Log Koa (Koawin est  ): 15.277
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.04 
       Octanol/air (Koa) model:  465 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.1813 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  94.7813 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.472 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.354 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.49E+005
      Log Koc:  5.173 

 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 = 2.654 (BCF = 450.7)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.807E+009  hours   (1.586E+008 days)
    Half-Life from Model Lake : 4.153E+010  hours   (1.731E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       0.000365        1.7          1000       
   Water     10.4            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  5.64            8.1e+003     0          
     Persistence Time: 1.94e+003 hr

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4,6-Dimethyl-2-{[(5-{[(2E)-3-phenyl-2-propen-1-yl]sulfanyl}-1,3,4-oxadiazol-2-yl)methyl]sulfanyl}pyrimidine

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