ChemSpider 2D Image | 2-Phenyl-1-{4-[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl}ethanone | C19H19N3O2S

2-Phenyl-1-{4-[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl}ethanone

  • Molecular FormulaC19H19N3O2S
  • Average mass353.438 Da
  • Monoisotopic mass353.119812 Da
  • ChemSpider ID1201156

More details:






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

2-Phenyl-1-[4-(3-thiophen-2-yl-[1,2,4]oxadiazol-5-yl)-piperidin-1-yl]-ethanone
2-Phenyl-1-{4-[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl}ethanon [German] [ACD/IUPAC Name]
2-Phenyl-1-{4-[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl}ethanone [ACD/IUPAC Name]
2-Phényl-1-{4-[3-(2-thiényl)-1,2,4-oxadiazol-5-yl]-1-pipéridinyl}éthanone [French] [ACD/IUPAC Name]
2-Phenyl-1-{4-[3-(Thiophen-2-Yl)-1,2,4-Oxadiazol-5-Yl]piperidin-1-Yl}ethanone
Ethanone, 2-phenyl-1-[4-[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl]- [ACD/Index Name]
LL3

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

ASN 06933699 [DBID]
ZINC01359455 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 579.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 304.2±32.9 °C
Index of Refraction: 1.610
Molar Refractivity: 96.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 331.17
ACD/KOC (pH 5.5): 2215.42
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 331.17
ACD/KOC (pH 7.4): 2215.42
Polar Surface Area: 87 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 277.7±3.0 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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-010  (Modified Grain method)
    Subcooled liquid VP: 1.89E-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):  5.693
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.59E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.438E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -11.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0269
   Biowin2 (Non-Linear Model)     :   0.9743
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2362  (months      )
   Biowin4 (Primary Survey Model) :   3.4111  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1335
   Biowin6 (MITI Non-Linear Model):   0.0086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9603
 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):  2.52E-006 Pa (1.89E-008 mm Hg)
  Log Koa (Koawin est  ): 15.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19 
       Octanol/air (Koa) model:  309 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.2829 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.280 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.365E+005
      Log Koc:  5.135 

 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 = 2.019 (BCF = 104.5)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  6.59E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.67E+010  hours   (6.959E+008 days)
    Half-Life from Model Lake : 1.822E+011  hours   (7.592E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       2.15e-005       4.56         1000       
   Water     9.15            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.849           1.3e+004     0          
     Persistence Time: 2.84e+003 hr




                    

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