ChemSpider 2D Image | 6-(4-Chlorophenyl)-2-pentylimidazo[2,1-b][1,3,4]thiadiazole | C15H16ClN3S

6-(4-Chlorophenyl)-2-pentylimidazo[2,1-b][1,3,4]thiadiazole

  • Molecular FormulaC15H16ClN3S
  • Average mass305.826 Da
  • Monoisotopic mass305.075348 Da
  • ChemSpider ID5857693

More details:

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

6-(4-Chlorophenyl)-2-pentylimidazo[2,1-b][1,3,4]thiadiazole [ACD/IUPAC Name]
6-(4-Chlorophényl)-2-pentylimidazo[2,1-b][1,3,4]thiadiazole [French] [ACD/IUPAC Name]
6-(4-Chlorphenyl)-2-pentylimidazo[2,1-b][1,3,4]thiadiazol [German] [ACD/IUPAC Name]
Imidazo[2,1-b]-1,3,4-thiadiazole, 6-(4-chlorophenyl)-2-pentyl- [ACD/Index Name]

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

ZINC05182387 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.668
Molar Refractivity: 86.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.14
ACD/LogD (pH 5.5): 5.34
ACD/BCF (pH 5.5): 6795.54
ACD/KOC (pH 5.5): 19260.79
ACD/LogD (pH 7.4): 5.34
ACD/BCF (pH 7.4): 6796.79
ACD/KOC (pH 7.4): 19264.32
Polar Surface Area: 58 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 49.2±7.0 dyne/cm
Molar Volume: 231.7±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) =  5.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-010  (Modified Grain method)
    Subcooled liquid VP: 2.8E-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):  0.1598
       log Kow used: 5.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15037 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.74E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.152E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.68  (KowWin est)
  Log Kaw used:  -7.400  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.080
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5826
   Biowin2 (Non-Linear Model)     :   0.2832
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5402  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4417  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0575
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4845
 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):  3.73E-006 Pa (2.8E-008 mm Hg)
  Log Koa (Koawin est  ): 13.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.804 
       Octanol/air (Koa) model:  2.95 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.2127 E-12 cm3/molecule-sec
      Half-Life =     0.621 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.457 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7623
      Log Koc:  3.882 

 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 = 3.674 (BCF = 4724)
       log Kow used: 5.68 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.051E+006  hours   (4.38E+004 days)
    Half-Life from Model Lake : 1.147E+007  hours   (4.778E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              90.17  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.41  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       0.0899          14.9         1000       
   Water     4.97            900          1000       
   Soil      50.8            1.8e+003     1000       
   Sediment  44.2            8.1e+003     0          
     Persistence Time: 2.63e+003 hr

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