ChemSpider 2D Image | 6-Phenylimidazo[2,1-b][1,3,4]thiadiazole | C10H7N3S

6-Phenylimidazo[2,1-b][1,3,4]thiadiazole

  • Molecular FormulaC10H7N3S
  • Average mass201.248 Da
  • Monoisotopic mass201.036072 Da
  • ChemSpider ID745949

More details:

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

6-Phenylimidazo[2,1-b][1,3,4]thiadiazol [German] [ACD/IUPAC Name]
6-Phenylimidazo[2,1-b][1,3,4]thiadiazole [ACD/IUPAC Name]
6-Phénylimidazo[2,1-b][1,3,4]thiadiazole [French] [ACD/IUPAC Name]
Imidazo[2,1-b]-1,3,4-thiadiazole, 6-phenyl- [ACD/Index Name]
25752-18-5 [RN]
6-phenylimidazo[2,1-b]1,3,4-thiadiazoline
C10H7N3S
MFCD00193132

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

ZINC00392291 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.762
    Molar Refractivity: 58.9±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.19
    ACD/LogD (pH 5.5): 2.21
    ACD/BCF (pH 5.5): 28.35
    ACD/KOC (pH 5.5): 381.38
    ACD/LogD (pH 7.4): 2.21
    ACD/BCF (pH 7.4): 28.35
    ACD/KOC (pH 7.4): 381.42
    Polar Surface Area: 58 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 61.2±7.0 dyne/cm
    Molar Volume: 142.7±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-006  (Modified Grain method)
    Subcooled liquid VP: 2.24E-005 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):  301
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  229.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.144E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -7.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.324
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7798
   Biowin2 (Non-Linear Model)     :   0.8755
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7765  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5623  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1710
   Biowin6 (MITI Non-Linear Model):   0.0799
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3863
 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):  0.00299 Pa (2.24E-005 mm Hg)
  Log Koa (Koawin est  ): 10.324
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.001 
       Octanol/air (Koa) model:  0.00518 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.035 
       Mackay model           :  0.0744 
       Octanol/air (Koa) model:  0.293 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.5480 E-12 cm3/molecule-sec
      Half-Life =     0.688 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.255 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0547 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  239.7
      Log Koc:  2.380 

 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 = 1.244 (BCF = 17.54)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.84E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.163E+006  hours   (9.012E+004 days)
    Half-Life from Model Lake :  2.36E+007  hours   (9.832E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       0.0072          16.5         1000       
   Water     18.6            360          1000       
   Soil      81.3            720          1000       
   Sediment  0.134           3.24e+003    0          
     Persistence Time: 752 hr

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