ChemSpider 2D Image | 3-(2,4-Dichlorobenzyl)-5-(2-thienyl)-1,2,4-oxadiazole | C13H8Cl2N2OS

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

  • Molecular FormulaC13H8Cl2N2OS
  • Average mass311.186 Da
  • Monoisotopic mass309.973450 Da
  • ChemSpider ID764770

More details:






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

1,2,4-Oxadiazole, 3-[(2,4-dichlorophenyl)methyl]-5-(2-thienyl)- [ACD/Index Name]
3-(2,4-Dichlorbenzyl)-5-(2-thienyl)-1,2,4-oxadiazol [German] [ACD/IUPAC Name]
3-(2,4-Dichlorobenzyl)-5-(2-thienyl)-1,2,4-oxadiazole [ACD/IUPAC Name]
3-(2,4-Dichlorobenzyl)-5-(2-thiényl)-1,2,4-oxadiazole [French] [ACD/IUPAC Name]
3-(2,4-dichlorobenzyl)-5-(thiophen-2-yl)-1,2,4-oxadiazole
3-(2,4-Dichloro-benzyl)-5-thiophen-2-yl-[1,2,4]oxadiazole
3-[(2,4-dichlorophenyl)methyl]-5-thiophen-2-yl-1,2,4-oxadiazole
489455-67-6 [RN]
AC1LGRUJ
AGN-PC-0JXEZ5
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-670/15545089 [DBID]
ZINC00444204 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 466.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 236.1±31.5 °C
Index of Refraction: 1.627
Molar Refractivity: 76.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1889.91
ACD/KOC (pH 5.5): 7706.79
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1889.91
ACD/KOC (pH 7.4): 7706.79
Polar Surface Area: 67 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 216.7±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-007  (Modified Grain method)
    Subcooled liquid VP: 3.72E-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):  0.7606
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3188 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.79E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.922E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -5.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2892
   Biowin2 (Non-Linear Model)     :   0.0077
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0234  (months      )
   Biowin4 (Primary Survey Model) :   2.9996  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2077
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6628
 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):  0.000496 Pa (3.72E-006 mm Hg)
  Log Koa (Koawin est  ): 10.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00605 
       Octanol/air (Koa) model:  0.00887 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.179 
       Mackay model           :  0.326 
       Octanol/air (Koa) model:  0.415 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.6655 E-12 cm3/molecule-sec
      Half-Life =     0.472 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.663 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.253 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.64E+004
      Log Koc:  4.561 

 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 = 3.035 (BCF = 1084)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  4.79E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.156E+004  hours   (898.5 days)
    Half-Life from Model Lake : 2.354E+005  hours   (9808 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.109           11.3         1000       
   Water     8.27            1.44e+003    1000       
   Soil      73.5            2.88e+003    1000       
   Sediment  18.1            1.3e+004     0          
     Persistence Time: 2.56e+003 hr




                    

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