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Search term: MF = 'C_{13}H_{8}N_{2}O_{4}'
ChemSpider 2D Image | 2-(1,3-Benzodioxol-5-yl)-5-(2-furyl)-1,3,4-oxadiazole | C13H8N2O4

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

  • Molecular FormulaC13H8N2O4
  • Average mass256.214 Da
  • Monoisotopic mass256.048401 Da
  • ChemSpider ID1153987

More details:

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

1,3,4-Oxadiazole, 2-(1,3-benzodioxol-5-yl)-5-(2-furanyl)- [ACD/Index Name]
2-(1,3-Benzodioxol-5-yl)-5-(2-furyl)-1,3,4-oxadiazol [German] [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-yl)-5-(2-furyl)-1,3,4-oxadiazole [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-yl)-5-(2-furyl)-1,3,4-oxadiazole [French] [ACD/IUPAC Name]
2-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-1,3,4-oxadiazole
2-Benzo[1,3]dioxol-5-yl-5-furan-2-yl-[1,3,4]oxadiazole
350998-87-7 [RN]
5-(5-(2-furyl)-1,3,4-oxadiazol-2-yl)-2H-benzo[d]1,3-dioxolene
C13H8N2O4
MFCD01922634

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

MLS000106402 [DBID]
SMR000103369 [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: 415.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.3±3.0 kJ/mol
    Flash Point: 205.1±31.5 °C
    Index of Refraction: 1.596
    Molar Refractivity: 62.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.35
    ACD/LogD (pH 5.5): 1.89
    ACD/BCF (pH 5.5): 16.22
    ACD/KOC (pH 5.5): 255.74
    ACD/LogD (pH 7.4): 1.89
    ACD/BCF (pH 7.4): 16.22
    ACD/KOC (pH 7.4): 255.74
    Polar Surface Area: 71 Å2
    Polarizability: 24.7±0.5 10-24cm3
    Surface Tension: 58.0±3.0 dyne/cm
    Molar Volume: 183.2±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.84E-008  (Modified Grain method)
    Subcooled liquid VP: 1.89E-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):  528.4
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.284 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.088E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -9.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8894
   Biowin2 (Non-Linear Model)     :   0.9795
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5167  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6323  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4094
   Biowin6 (MITI Non-Linear Model):   0.2195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4995
 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):  0.000252 Pa (1.89E-006 mm Hg)
  Log Koa (Koawin est  ): 10.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0119 
       Octanol/air (Koa) model:  0.0238 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.301 
       Mackay model           :  0.488 
       Octanol/air (Koa) model:  0.655 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.8607 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.179 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.394 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2343
      Log Koc:  3.370 

 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 = 0.757 (BCF = 5.72)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.782E+007  hours   (1.992E+006 days)
    Half-Life from Model Lake : 5.216E+008  hours   (2.173E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       0.000306        2.36         1000       
   Water     25.1            900          1000       
   Soil      74.8            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.36e+003 hr

    Click to predict properties on the Chemicalize site


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