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Search term: MF = 'C_{18}H_{13}N_{3}O_{6}'
ChemSpider 2D Image | 3-(1,3-Benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-1,2,4-oxadiazole-5-carboxamide | C18H13N3O6

3-(1,3-Benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-1,2,4-oxadiazole-5-carboxamide

  • Molecular FormulaC18H13N3O6
  • Average mass367.312 Da
  • Monoisotopic mass367.080444 Da
  • ChemSpider ID4457540

More details:

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

1,2,4-Oxadiazole-5-carboxamide, 3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)- [ACD/Index Name]
3-(1,3-Benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-1,2,4-oxadiazol-5-carboxamid [German] [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-1,2,4-oxadiazole-5-carboxamide [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylméthyl)-1,2,4-oxadiazole-5-carboxamide [French] [ACD/IUPAC Name]
(3-(2H-benzo[d]1,3-dioxolen-5-yl)(1,2,4-oxadiazol-5-yl))-N-(2H-benzo[d]1,3-dioxolan-5-ylmethyl)carboxamide
3-Benzo[1,3]dioxol-5-yl-[1,2,4]oxadiazole-5-carboxylic acid (benzo[1,3]dioxol-5-ylmethyl)-amide
MFCD06014914

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

A3817/0162060 [DBID]
ZINC04721596 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.646
Molar Refractivity: 89.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 13.64
ACD/KOC (pH 5.5): 225.90
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.64
ACD/KOC (pH 7.4): 225.89
Polar Surface Area: 105 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 71.3±3.0 dyne/cm
Molar Volume: 247.4±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-012  (Modified Grain method)
    Subcooled liquid VP: 1.19E-009 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):  235.9
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  861.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.242E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -15.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3519
   Biowin2 (Non-Linear Model)     :   0.1326
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1997  (months      )
   Biowin4 (Primary Survey Model) :   3.6580  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1664
   Biowin6 (MITI Non-Linear Model):   0.0186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6445
 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):  1.59E-007 Pa (1.19E-009 mm Hg)
  Log Koa (Koawin est  ): 16.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.9 
       Octanol/air (Koa) model:  1.78E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 335.5139 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.953 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.51
      Log Koc:  1.352 

 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 = 0.485 (BCF = 3.055)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.591E+013  hours   (3.996E+012 days)
    Half-Life from Model Lake : 1.046E+015  hours   (4.359E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       1.24e-007       0.55         1000       
   Water     33.7            1.44e+003    1000       
   Soil      66.2            2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.52e+003 hr

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