ChemSpider 2D Image | Methyl 4-{[({3-[(3-nitro-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazol-5-yl}carbonyl)amino]methyl}benzoate | C16H14N6O6

Methyl 4-{[({3-[(3-nitro-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazol-5-yl}carbonyl)amino]methyl}benzoate

  • Molecular FormulaC16H14N6O6
  • Average mass386.319 Da
  • Monoisotopic mass386.097473 Da
  • ChemSpider ID4463017

More details:

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

4-{[({3-[(3-Nitro-1H-pyrazol-1-yl)méthyl]-1,2,4-oxadiazol-5-yl}carbonyl)amino]méthyl}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[[3-[(3-nitro-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazol-5-yl]carbonyl]amino]methyl]-, methyl ester [ACD/Index Name]
Methyl 4-{[({3-[(3-nitro-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazol-5-yl}carbonyl)amino]methyl}benzoate [ACD/IUPAC Name]
Methyl-4-{[({3-[(3-nitro-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazol-5-yl}carbonyl)amino]methyl}benzoat [German] [ACD/IUPAC Name]
4-({[3-(3-Nitro-pyrazol-1-ylmethyl)-[1,2,4]oxadiazole-5-carbonyl]-amino}-methyl)-benzoic acid methyl ester
methyl 4-[({3-[(3-nitropyrazolyl)methyl]-1,2,4-oxadiazol-5-yl}carbonylamino)methyl]benzoate

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

A3992/0170087 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.696
Molar Refractivity: 94.8±0.5 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 0.95
ACD/LogD (pH 5.5): 0.64
ACD/BCF (pH 5.5): 1.80
ACD/KOC (pH 5.5): 53.07
ACD/LogD (pH 7.4): 0.64
ACD/BCF (pH 7.4): 1.80
ACD/KOC (pH 7.4): 53.07
Polar Surface Area: 158 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 68.6±7.0 dyne/cm
Molar Volume: 246.2±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) =  1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-012  (Modified Grain method)
    Subcooled liquid VP: 2.79E-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):  208.1
       log Kow used: 1.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11190 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.13E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.516E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.01  (KowWin est)
  Log Kaw used:  -17.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6429
   Biowin2 (Non-Linear Model)     :   0.8563
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2619  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6164  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2161
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4408
 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):  3.72E-008 Pa (2.79E-010 mm Hg)
  Log Koa (Koawin est  ): 18.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  80.6 
       Octanol/air (Koa) model:  1.2E+006 
   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 =  20.5369 E-12 cm3/molecule-sec
      Half-Life =     0.521 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.250 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    :  383.5
      Log Koc:  2.584 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.139E-002  L/mol-sec
  Kb Half-Life at pH 8:     255.554  days   
  Kb Half-Life at pH 7:       6.997  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.077 (BCF = 1.195)
       log Kow used: 1.01 (estimated)

 Volatilization from Water:
    Henry LC:  5.13E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.243E+016  hours   (9.347E+014 days)
    Half-Life from Model Lake : 2.447E+017  hours   (1.02E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       3.53e-009       12.5         1000       
   Water     40.5            900          1000       
   Soil      59.4            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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