ChemSpider 2D Image | N-(1,3-Benzodioxol-5-ylmethyl)-3-[(5-methyl-3-nitro-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide | C16H14N6O6

N-(1,3-Benzodioxol-5-ylmethyl)-3-[(5-methyl-3-nitro-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

  • Molecular FormulaC16H14N6O6
  • Average mass386.319 Da
  • Monoisotopic mass386.097473 Da
  • ChemSpider ID4459873

More details:

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

1,2,4-Oxadiazole-5-carboxamide, N-(1,3-benzodioxol-5-ylmethyl)-3-[(5-methyl-3-nitro-1H-pyrazol-1-yl)methyl]- [ACD/Index Name]
N-(1,3-Benzodioxol-5-ylmethyl)-3-[(5-methyl-3-nitro-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazol-5-carboxamid [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylmethyl)-3-[(5-methyl-3-nitro-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylméthyl)-3-[(5-méthyl-3-nitro-1H-pyrazol-1-yl)méthyl]-1,2,4-oxadiazole-5-carboxamide [French] [ACD/IUPAC Name]
3-(5-Methyl-3-nitro-pyrazol-1-ylmethyl)-[1,2,4]oxadiazole-5-carboxylic acid (benzo[1,3]dioxol-5-ylmethyl)-amide
N-(2H-benzo[d]1,3-dioxolan-5-ylmethyl){3-[(5-methyl-3-nitropyrazolyl)methyl](1,2,4-oxadiazol-5-yl)}carboxamide

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

A3891/0165441 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.753
Molar Refractivity: 92.8±0.5 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 1.30
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 5.30
ACD/KOC (pH 5.5): 114.79
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 5.30
ACD/KOC (pH 7.4): 114.79
Polar Surface Area: 150 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 74.8±7.0 dyne/cm
Molar Volume: 226.9±7.0 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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.49E-013  (Modified Grain method)
    Subcooled liquid VP: 1.67E-010 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):  45.42
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  181.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.144E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -18.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.160
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7872
   Biowin2 (Non-Linear Model)     :   0.9415
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9306  (months      )
   Biowin4 (Primary Survey Model) :   3.4731  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1250
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4780
 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):  2.23E-008 Pa (1.67E-010 mm Hg)
  Log Koa (Koawin est  ): 20.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  135 
       Octanol/air (Koa) model:  3.55E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.0202 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.807 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  421.5
      Log Koc:  2.625 

 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 = 0.673 (BCF = 4.715)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.128E+017  hours   (4.701E+015 days)
    Half-Life from Model Lake : 1.231E+018  hours   (5.128E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       7.49e-010       3.61         1000       
   Water     28.2            1.44e+003    1000       
   Soil      71.7            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.7e+003 hr

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