ChemSpider 2D Image | 5-(4-Chlorobenzyl)-3-(2-thienyl)-1,2,4-oxadiazole | C13H9ClN2OS

5-(4-Chlorobenzyl)-3-(2-thienyl)-1,2,4-oxadiazole

  • Molecular FormulaC13H9ClN2OS
  • Average mass276.741 Da
  • Monoisotopic mass276.012421 Da
  • ChemSpider ID1240567

More details:

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

1,2,4-Oxadiazole, 5-[(4-chlorophenyl)methyl]-3-(2-thienyl)- [ACD/Index Name]
5-(4-Chlorbenzyl)-3-(2-thienyl)-1,2,4-oxadiazol [German] [ACD/IUPAC Name]
5-(4-Chlorobenzyl)-3-(2-thienyl)-1,2,4-oxadiazole [ACD/IUPAC Name]
5-(4-Chlorobenzyl)-3-(2-thiényl)-1,2,4-oxadiazole [French] [ACD/IUPAC Name]
2-{5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl}thiophene
5-(4-chlorobenzyl)-3-(thiophen-2-yl)-1,2,4-oxadiazole
5-(4-Chloro-benzyl)-3-thiophen-2-yl-[1,2,4]oxadiazole

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

A3619/0153441 [DBID]
ZINC01426580 [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: 442.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 221.3±31.5 °C
Index of Refraction: 1.620
Molar Refractivity: 71.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 4.06
ACD/BCF (pH 5.5): 712.66
ACD/KOC (pH 5.5): 3834.39
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 712.66
ACD/KOC (pH 7.4): 3834.39
Polar Surface Area: 67 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 204.8±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.96E-007  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  4.279
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7693 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.46E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.370E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -5.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4880
   Biowin2 (Non-Linear Model)     :   0.0863
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3062  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2146  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1032
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3560
 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):  0.00141 Pa (1.06E-005 mm Hg)
  Log Koa (Koawin est  ): 9.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00212 
       Octanol/air (Koa) model:  0.00151 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0712 
       Mackay model           :  0.145 
       Octanol/air (Koa) model:  0.108 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.1610 E-12 cm3/molecule-sec
      Half-Life =     0.462 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.542 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.201E+004
      Log Koc:  4.343 

 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 = 2.539 (BCF = 345.7)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  6.46E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.508E+004  hours   (628.3 days)
    Half-Life from Model Lake : 1.646E+005  hours   (6860 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       0.213           11.1         1000       
   Water     13.7            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  5.27            8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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