ChemSpider 2D Image | 4-(5-Pyridin-4-yl-[1,3,4]oxadiazol-2-ylsulfanyl)-but-2-yn-1-ol | C11H9N3O2S

4-(5-Pyridin-4-yl-[1,3,4]oxadiazol-2-ylsulfanyl)-but-2-yn-1-ol

  • Molecular FormulaC11H9N3O2S
  • Average mass247.273 Da
  • Monoisotopic mass247.041550 Da
  • ChemSpider ID574898

More details:






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

2-Butyn-1-ol, 4-[[5-(4-pyridinyl)-1,3,4-oxadiazol-2-yl]thio]- [ACD/Index Name]
4-(5-Pyridin-4-yl-[1,3,4]oxadiazol-2-ylsulfanyl)-but-2-yn-1-ol
4-{[5-(4-Pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-2-butin-1-ol [German] [ACD/IUPAC Name]
4-{[5-(4-Pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-2-butyn-1-ol [ACD/IUPAC Name]
4-{[5-(4-Pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-2-butyn-1-ol [French] [ACD/IUPAC Name]
4-((5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)thio)but-2-yn-1-ol
4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-yn-1-ol
4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)thio]but-2-yn-1-ol
4-{[5-(4-pyridinyl)-1,3,4-oxadiazol-2-yl]thio}-2-butyn-1-ol
4-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}but-2-yn-1-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-853/41543961 [DBID]
BAS 05496154 [DBID]
MLS000078638 [DBID]
SMR000035733 [DBID]
ZINC02364029 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 491.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 250.9±31.5 °C
Index of Refraction: 1.662
Molar Refractivity: 63.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 0.86
ACD/BCF (pH 5.5): 2.67
ACD/KOC (pH 5.5): 70.31
ACD/LogD (pH 7.4): 0.86
ACD/BCF (pH 7.4): 2.67
ACD/KOC (pH 7.4): 70.32
Polar Surface Area: 97 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 87.9±5.0 dyne/cm
Molar Volume: 171.3±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) =  -0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-010  (Modified Grain method)
    Subcooled liquid VP: 1.32E-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):  3.242e+004
       log Kow used: -0.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.7727e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.900E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.14  (KowWin est)
  Log Kaw used:  -14.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.597
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6340
   Biowin2 (Non-Linear Model)     :   0.2645
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5985  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6017  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2359
   Biowin6 (MITI Non-Linear Model):   0.0613
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2802
 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):  1.76E-006 Pa (1.32E-008 mm Hg)
  Log Koa (Koawin est  ): 14.597
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7 
       Octanol/air (Koa) model:  97.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.3370 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.032 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  402.4
      Log Koc:  2.605 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.14 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.055E+013  hours   (8.563E+011 days)
    Half-Life from Model Lake : 2.242E+014  hours   (9.341E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.26e-008       6.06         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 979 hr




                    

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