ChemSpider 2D Image | (5-Methyl-1,2-oxazol-3-yl)[4-(2-thienylsulfonyl)-1-piperazinyl]methanone | C13H15N3O4S2

(5-Methyl-1,2-oxazol-3-yl)[4-(2-thienylsulfonyl)-1-piperazinyl]methanone

  • Molecular FormulaC13H15N3O4S2
  • Average mass341.406 Da
  • Monoisotopic mass341.050385 Da
  • ChemSpider ID2242937

More details:

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

(5-Methyl-1,2-oxazol-3-yl)[4-(2-thienylsulfonyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
(5-Methyl-1,2-oxazol-3-yl)[4-(2-thienylsulfonyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
(5-Méthyl-1,2-oxazol-3-yl)[4-(2-thiénylsulfonyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
(5-Methyl-1,2-oxazol-3-yl)[4-(2-thienylsulfonyl)piperazin-1-yl]methanone
Methanone, (5-methyl-3-isoxazolyl)[4-(2-thienylsulfonyl)-1-piperazinyl]- [ACD/Index Name]
(5-methyl-1,2-oxazol-3-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
(5-methyl-1,2-oxazol-3-yl)[4-(thiophen-2-ylsulfonyl)piperazin-1-yl]methanone
(5-Methyl-isoxazol-3-yl)-[4-(thiophene-2-sulfonyl)-piperazin-1-yl]-methanone
1-[(5-methyl-3-isoxazolyl)carbonyl]-4-(2-thienylsulfonyl)piperazine
MFCD06624691

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

ZINC04749796 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 583.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.2±3.0 kJ/mol
    Flash Point: 306.6±32.9 °C
    Index of Refraction: 1.619
    Molar Refractivity: 82.3±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.47
    ACD/LogD (pH 5.5): 0.32
    ACD/BCF (pH 5.5): 1.04
    ACD/KOC (pH 5.5): 35.81
    ACD/LogD (pH 7.4): 0.32
    ACD/BCF (pH 7.4): 1.04
    ACD/KOC (pH 7.4): 35.81
    Polar Surface Area: 120 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 62.5±3.0 dyne/cm
    Molar Volume: 234.6±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) =  0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.55E-010  (Modified Grain method)
    Subcooled liquid VP: 4.84E-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):  2349
       log Kow used: 0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5335.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.061E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.55  (KowWin est)
  Log Kaw used:  -13.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8498
   Biowin2 (Non-Linear Model)     :   0.8068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3157  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4921  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0237
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9653
 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):  6.45E-006 Pa (4.84E-008 mm Hg)
  Log Koa (Koawin est  ): 13.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.465 
       Octanol/air (Koa) model:  19.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.944 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.9753 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.214 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3978
      Log Koc:  3.600 

 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: 0.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.925E+011  hours   (4.135E+010 days)
    Half-Life from Model Lake : 1.083E+013  hours   (4.511E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.87e-007       4.43         1000       
   Water     44.1            900          1000       
   Soil      55.8            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 1e+003 hr

    Click to predict properties on the Chemicalize site


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