ChemSpider 2D Image | Ethyl 3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazole-5-carboxylate | C12H10N2O5

Ethyl 3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazole-5-carboxylate

  • Molecular FormulaC12H10N2O5
  • Average mass262.218 Da
  • Monoisotopic mass262.058960 Da
  • ChemSpider ID4461463

More details:

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

1,2,4-Oxadiazole-5-carboxylic acid, 3-(1,3-benzodioxol-5-yl)-, ethyl ester [ACD/Index Name]
3-(1,3-Benzodioxol-5-yl)-1,2,4-oxadiazole-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
884982-97-2 [RN]
Ethyl 3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazole-5-carboxylate [ACD/IUPAC Name]
Ethyl-3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-carboxylat [German] [ACD/IUPAC Name]
[884982-97-2] [RN]
1,2,4-oxadiazole-5-carboxylic acid, 3-(1,3-benzodioxol-5-yl), ethyl ester
1,2,4-Oxadiazole-5-carboxylic acid,3-(1,3-benzodioxol-5-yl)-,ethyl ester
3-Benzo[1,3]dioxol-5-yl-[1,2,4]oxadiazole-5-carboxylic acid ethyl ester
BS-3529
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3940/0167762 [DBID]
ZINC04745619 [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: 402.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 197.0±31.5 °C
Index of Refraction: 1.567
Molar Refractivity: 61.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 10.48
ACD/KOC (pH 5.5): 187.13
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 10.48
ACD/KOC (pH 7.4): 187.13
Polar Surface Area: 84 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 57.9±3.0 dyne/cm
Molar Volume: 189.5±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-006  (Modified Grain method)
    Subcooled liquid VP: 2.16E-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):  824.9
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  348.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.308E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -9.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.766
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0607
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6437  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8526  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7604
   Biowin6 (MITI Non-Linear Model):   0.7489
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9041
 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):  0.00288 Pa (2.16E-005 mm Hg)
  Log Koa (Koawin est  ): 10.766
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00104 
       Octanol/air (Koa) model:  0.0143 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0363 
       Mackay model           :  0.0769 
       Octanol/air (Koa) model:  0.534 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.1642 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.196 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0566 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  98.88
      Log Koc:  1.995 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.553 (BCF = 3.57)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.297E+007  hours   (2.207E+006 days)
    Half-Life from Model Lake : 5.778E+008  hours   (2.408E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.000205        6.39         1000       
   Water     30.3            900          1000       
   Soil      69.6            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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