Found 678 results

Search term: MF = 'C_{13}H_{8}N_{2}O_{3}S'
ChemSpider 2D Image | 5-(1,3-Benzodioxol-5-yl)-3-(2-thienyl)-1,2,4-oxadiazole | C13H8N2O3S

5-(1,3-Benzodioxol-5-yl)-3-(2-thienyl)-1,2,4-oxadiazole

  • Molecular FormulaC13H8N2O3S
  • Average mass272.279 Da
  • Monoisotopic mass272.025574 Da
  • ChemSpider ID1237472

More details:

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

1,2,4-Oxadiazole, 5-(1,3-benzodioxol-5-yl)-3-(2-thienyl)- [ACD/Index Name]
5-(1,3-Benzodioxol-5-yl)-3-(2-thienyl)-1,2,4-oxadiazol [German] [ACD/IUPAC Name]
5-(1,3-Benzodioxol-5-yl)-3-(2-thienyl)-1,2,4-oxadiazole [ACD/IUPAC Name]
5-(1,3-Benzodioxol-5-yl)-3-(2-thiényl)-1,2,4-oxadiazole [French] [ACD/IUPAC Name]
2-(5-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-1,2,4-oxadiazol-3-yl)thiophene
5-(1,3-benzodioxol-5-yl)-3-(thiophen-2-yl)-1,2,4-oxadiazole
5-Benzo[1,3]dioxol-5-yl-3-thiophen-2-yl-[1,2,4]oxadiazole

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

A3433/0145701 [DBID]
ZINC01421826 [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: 444.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 222.7±31.5 °C
Index of Refraction: 1.641
Molar Refractivity: 68.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 52.74
ACD/KOC (pH 5.5): 594.76
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 52.74
ACD/KOC (pH 7.4): 594.76
Polar Surface Area: 86 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 62.9±3.0 dyne/cm
Molar Volume: 189.9±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-007  (Modified Grain method)
    Subcooled liquid VP: 5.52E-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):  570.8
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3072 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.76E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.117E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -6.628  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0768
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5801  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4354  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0320
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3053
 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):  0.000736 Pa (5.52E-006 mm Hg)
  Log Koa (Koawin est  ): 8.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00408 
       Octanol/air (Koa) model:  5.86E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.128 
       Mackay model           :  0.246 
       Octanol/air (Koa) model:  0.00467 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 294.3315 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.165 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.095000 E-17 cm3/molecule-sec
      Half-Life =     0.081 Days (at 7E11 mol/cm3)
      Half-Life =      1.951 Hrs
   Fraction sorbed to airborne particulates (phi): 0.187 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  81.35
      Log Koc:  1.910 

 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 = 0.646 (BCF = 4.422)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  5.76E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.677E+005  hours   (6989 days)
    Half-Life from Model Lake :  1.83E+006  hours   (7.625E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.025           0.603        1000       
   Water     32.9            900          1000       
   Soil      67              1.8e+003     1000       
   Sediment  0.0987          8.1e+003     0          
     Persistence Time: 886 hr

Click to predict properties on the Chemicalize site


Advertisement