ChemSpider 2D Image | 2-[3-Nitro-5-(3-pyridinyloxy)-1H-1,2,4-triazol-1-yl]acetamide | C9H8N6O4

2-[3-Nitro-5-(3-pyridinyloxy)-1H-1,2,4-triazol-1-yl]acetamide

  • Molecular FormulaC9H8N6O4
  • Average mass264.198 Da
  • Monoisotopic mass264.060699 Da
  • ChemSpider ID4461840

More details:

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

1H-1,2,4-Triazole-1-acetamide, 3-nitro-5-(3-pyridinyloxy)- [ACD/Index Name]
2-[3-Nitro-5-(3-pyridinyloxy)-1H-1,2,4-triazol-1-yl]acetamid [German] [ACD/IUPAC Name]
2-[3-Nitro-5-(3-pyridinyloxy)-1H-1,2,4-triazol-1-yl]acetamide [ACD/IUPAC Name]
2-[3-Nitro-5-(3-pyridinyloxy)-1H-1,2,4-triazol-1-yl]acétamide [French] [ACD/IUPAC Name]
2-(3-nitro-5-(3-pyridyloxy)-1,2,4-triazolyl)acetamide
2-[3-Nitro-5-(pyridin-3-yloxy)-[1,2,4]triazol-1-yl]-acetamide
2-[3-nitro-5-(pyridin-3-yloxy)-1H-1,2,4-triazol-1-yl]acetamide

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

A3951/0168296 [DBID]
ZINC04708366 [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: 625.6±61.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.6±3.0 kJ/mol
Flash Point: 332.1±33.2 °C
Index of Refraction: 1.753
Molar Refractivity: 61.9±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -0.36
ACD/LogD (pH 5.5): -0.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.31
ACD/LogD (pH 7.4): -0.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.42
Polar Surface Area: 142 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 87.6±7.0 dyne/cm
Molar Volume: 151.4±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) =  -0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-009  (Modified Grain method)
    Subcooled liquid VP: 1.71E-007 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):  2323
       log Kow used: -0.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.59E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.861E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.90  (KowWin est)
  Log Kaw used:  -16.641  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.741
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5042
   Biowin2 (Non-Linear Model)     :   0.5125
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1192  (months      )
   Biowin4 (Primary Survey Model) :   3.6220  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1092
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5175
 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):  2.28E-005 Pa (1.71E-007 mm Hg)
  Log Koa (Koawin est  ): 15.741
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.132 
       Octanol/air (Koa) model:  1.35E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.826 
       Mackay model           :  0.913 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5078 E-12 cm3/molecule-sec
      Half-Life =     3.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.590 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.87 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2260
      Log Koc:  3.354 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.90 (estimated)

 Volatilization from Water:
    Henry LC:  5.59E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.702E+015  hours   (7.093E+013 days)
    Half-Life from Model Lake : 1.857E+016  hours   (7.738E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       5.08e-011       73.2         1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

Click to predict properties on the Chemicalize site


Advertisement