ChemSpider 2D Image | 6-(3,4-Dichlorophenyl)imidazo[2,1-b][1,3,4]thiadiazole | C10H5Cl2N3S

6-(3,4-Dichlorophenyl)imidazo[2,1-b][1,3,4]thiadiazole

  • Molecular FormulaC10H5Cl2N3S
  • Average mass270.138 Da
  • Monoisotopic mass268.958130 Da
  • ChemSpider ID12158018

More details:

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

6-(3,4-Dichlorophenyl)imidazo[2,1-b][1,3,4]thiadiazole [ACD/IUPAC Name]
6-(3,4-Dichlorophényl)imidazo[2,1-b][1,3,4]thiadiazole [French] [ACD/IUPAC Name]
6-(3,4-Dichlorphenyl)imidazo[2,1-b][1,3,4]thiadiazol [German] [ACD/IUPAC Name]
Imidazo[2,1-b]-1,3,4-thiadiazole, 6-(3,4-dichlorophenyl)- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.785
Molar Refractivity: 68.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 315.82
ACD/KOC (pH 5.5): 2141.35
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 315.85
ACD/KOC (pH 7.4): 2141.56
Polar Surface Area: 58 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 64.2±7.0 dyne/cm
Molar Volume: 161.4±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.67E-008  (Modified Grain method)
    Subcooled liquid VP: 2.76E-006 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):  10.09
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.729 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.702E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -8.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2541
   Biowin2 (Non-Linear Model)     :   0.0077
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1890  (months      )
   Biowin4 (Primary Survey Model) :   3.1273  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0381
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4456
 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):  0.000368 Pa (2.76E-006 mm Hg)
  Log Koa (Koawin est  ): 11.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00815 
       Octanol/air (Koa) model:  0.184 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.227 
       Mackay model           :  0.395 
       Octanol/air (Koa) model:  0.936 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0769 E-12 cm3/molecule-sec
      Half-Life =     1.511 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.137 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.311 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  641.9
      Log Koc:  2.807 

 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 = 2.237 (BCF = 172.4)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.561E+006  hours   (1.9E+005 days)
    Half-Life from Model Lake : 4.975E+007  hours   (2.073E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       0.00138         36.3         1000       
   Water     8.74            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.64            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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