ChemSpider 2D Image | N-(5-Methyl-1,2-oxazol-3-yl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide | C10H12N6O4

N-(5-Methyl-1,2-oxazol-3-yl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide

  • Molecular FormulaC10H12N6O4
  • Average mass280.240 Da
  • Monoisotopic mass280.092010 Da
  • ChemSpider ID662279

More details:

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

1H-1,2,4-Triazole-1-butanamide, N-(5-methyl-3-isoxazolyl)-3-nitro- [ACD/Index Name]
N-(5-Methyl-1,2-oxazol-3-yl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamid [German] [ACD/IUPAC Name]
N-(5-Methyl-1,2-oxazol-3-yl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide [ACD/IUPAC Name]
N-(5-Méthyl-1,2-oxazol-3-yl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide [French] [ACD/IUPAC Name]
687575-03-7 [RN]
N-(5-methyl-1,2-oxazol-3-yl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide
N-(5-methyl-3-isoxazolyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
N-(5-methylisoxazol-3-yl)-4-(3-nitro(1,2,4-triazolyl))butanamide
N-(5-Methyl-isoxazol-3-yl)-4-(3-nitro-[1,2,4]triazol-1-yl)-butyramide
N-(5-methylisoxazol-3-yl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide

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

SDCCGMLS-0065519.P001 [DBID]
ZINC00215161 [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: 1.699
Molar Refractivity: 67.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -1.01
ACD/LogD (pH 5.5): -0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 23.54
ACD/LogD (pH 7.4): -0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 23.54
Polar Surface Area: 132 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 71.1±7.0 dyne/cm
Molar Volume: 174.5±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) =  -0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-009  (Modified Grain method)
    Subcooled liquid VP: 1.81E-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):  670.5
       log Kow used: -0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61144 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.518E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.38  (KowWin est)
  Log Kaw used:  -14.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.664
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5739
   Biowin2 (Non-Linear Model)     :   0.4475
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2812  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4719  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0236
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4305
 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):  2.41E-005 Pa (1.81E-007 mm Hg)
  Log Koa (Koawin est  ): 13.664
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.124 
       Octanol/air (Koa) model:  11.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.818 
       Mackay model           :  0.909 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.9193 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.813 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.863 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2999
      Log Koc:  3.477 

 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: -0.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.435E+012  hours   (1.848E+011 days)
    Half-Life from Model Lake : 4.838E+013  hours   (2.016E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.3e-008        1.63         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

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