ChemSpider 2D Image | 2-(cinnamylthio)pyridine | C14H13NS

2-(cinnamylthio)pyridine

  • Molecular FormulaC14H13NS
  • Average mass227.325 Da
  • Monoisotopic mass227.076874 Da
  • ChemSpider ID4651082

  • Double-bond stereo - Double-bond stereo

More details:

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

2-(3-PHENYL-ALLYLSULFANYL)-PYRIDINE
2-(cinnamylthio)pyridine
2-{[(2E)-3-Phenyl-2-propen-1-yl]sulfanyl}pyridin [German] [ACD/IUPAC Name]
2-{[(2E)-3-Phenyl-2-propen-1-yl]sulfanyl}pyridine [ACD/IUPAC Name]
2-{[(2E)-3-Phényl-2-propén-1-yl]sulfanyl}pyridine [French] [ACD/IUPAC Name]
2-{[(2E)-3-phenyl-2-propenyl]sulfanyl}pyridine
MFCD00127527 [MDL number]
Pyridine, 2-[[(2E)-3-phenyl-2-propen-1-yl]thio]- [ACD/Index Name]
2-[(3-phenyl-2-propenyl)sulfanyl]pyridine
2-[(3-phenylprop-2-en-1-yl)sulfanyl]pyridine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 377.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.1±3.0 kJ/mol
    Flash Point: 182.2±25.9 °C
    Index of Refraction: 1.629
    Molar Refractivity: 71.1±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.01
    ACD/LogD (pH 5.5): 3.90
    ACD/BCF (pH 5.5): 537.61
    ACD/KOC (pH 5.5): 3131.21
    ACD/LogD (pH 7.4): 3.90
    ACD/BCF (pH 7.4): 539.15
    ACD/KOC (pH 7.4): 3140.19
    Polar Surface Area: 38 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 50.6±5.0 dyne/cm
    Molar Volume: 199.9±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000149 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):  6.244
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.773 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.078E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -4.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.056
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6128
   Biowin2 (Non-Linear Model)     :   0.4854
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5046  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5059  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1381
   Biowin6 (MITI Non-Linear Model):   0.0507
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7154
 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):  0.0199 Pa (0.000149 mm Hg)
  Log Koa (Koawin est  ): 9.056
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000151 
       Octanol/air (Koa) model:  0.000279 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00542 
       Mackay model           :  0.0119 
       Octanol/air (Koa) model:  0.0219 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.9038 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  75.5038 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.890 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.700 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): 0.00868 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.413E+004
      Log Koc:  4.150 

 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 = 2.638 (BCF = 434.6)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  4.7E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1880  hours   (78.32 days)
    Half-Life from Model Lake : 2.063E+004  hours   (859.7 days)

 Removal In Wastewater Treatment:
    Total removal:              47.44  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.078           1.95         1000       
   Water     15.9            900          1000       
   Soil      75.8            1.8e+003     1000       
   Sediment  8.26            8.1e+003     0          
     Persistence Time: 1.15e+003 hr

    Click to predict properties on the Chemicalize site


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