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Search term: 2074890 (Found by CSID)
ChemSpider 2D Image | 3-Phenyl-5-[3-(2-thienyl)-1H-pyrazol-1-yl]-1,2,4-thiadiazole | C15H10N4S2

3-Phenyl-5-[3-(2-thienyl)-1H-pyrazol-1-yl]-1,2,4-thiadiazole

  • Molecular FormulaC15H10N4S2
  • Average mass310.397 Da
  • Monoisotopic mass310.034698 Da
  • ChemSpider ID2074890

More details:

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

1,2,4-Thiadiazole, 3-phenyl-5-[3-(2-thienyl)-1H-pyrazol-1-yl]- [ACD/Index Name]
3-Phenyl-5-[3-(2-thienyl)-1H-pyrazol-1-yl]-1,2,4-thiadiazol [German] [ACD/IUPAC Name]
3-Phenyl-5-[3-(2-thienyl)-1H-pyrazol-1-yl]-1,2,4-thiadiazole [ACD/IUPAC Name]
3-Phényl-5-[3-(2-thiényl)-1H-pyrazol-1-yl]-1,2,4-thiadiazole [French] [ACD/IUPAC Name]
3-PHENYL-5-(3-THIOPHEN-2-YLPYRAZOL-1-YL)-1,2,4-THIADIAZOLE

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

Maybridge1_000235 [DBID]
ZINC00066439 [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: 533.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 276.5±27.9 °C
Index of Refraction: 1.785
Molar Refractivity: 90.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 1076.78
ACD/KOC (pH 5.5): 5152.25
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1076.78
ACD/KOC (pH 7.4): 5152.25
Polar Surface Area: 100 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 64.6±7.0 dyne/cm
Molar Volume: 214.0±7.0 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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.69E-010  (Modified Grain method)
    Subcooled liquid VP: 4.22E-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):  14.68
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.383 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.305E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -11.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.589
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7279
   Biowin2 (Non-Linear Model)     :   0.5987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5353  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4048  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1291
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1000
 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):  5.63E-006 Pa (4.22E-008 mm Hg)
  Log Koa (Koawin est  ): 14.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.533 
       Octanol/air (Koa) model:  95.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.951 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.1839 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.543 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.67E+004
      Log Koc:  4.223 

 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 = 1.880 (BCF = 75.85)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.316E+009  hours   (3.048E+008 days)
    Half-Life from Model Lake : 7.981E+010  hours   (3.325E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       3.16e-005       3.09         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.604           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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