ChemSpider 2D Image | N-(2-Hexyl-5-nitro-1-oxido-2H-1,2,3-triazol-4-yl)formamide | C9H15N5O4

N-(2-Hexyl-5-nitro-1-oxido-2H-1,2,3-triazol-4-yl)formamide

  • Molecular FormulaC9H15N5O4
  • Average mass257.246 Da
  • Monoisotopic mass257.112396 Da
  • ChemSpider ID467279

More details:

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

Formamide, N-(2-hexyl-5-nitro-1-oxido-2H-1,2,3-triazol-4-yl)- [ACD/Index Name]
N-(2-Hexyl-5-nitro-1-oxido-2H-1,2,3-triazol-4-yl)formamid [German] [ACD/IUPAC Name]
N-(2-Hexyl-5-nitro-1-oxido-2H-1,2,3-triazol-4-yl)formamide [ACD/IUPAC Name]
N-(2-Hexyl-5-nitro-1-oxydo-2H-1,2,3-triazol-4-yl)formamide [French] [ACD/IUPAC Name]
2H-1,2,3-Triazole, 4-formamido-2-hexyl-5-nitro-, 1-oxide
2-Hexyl-5-nitro-1-oxido-2H-1,2,3-triazol-4-ylformamide
N-(2-hexyl-1-hydroxy-5-nitro-1,2,3-triazol-4-yl)carboxamide

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

A1194/0055028 [DBID]
ZINC04462226 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 515.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 265.7±32.9 °C
Index of Refraction: 1.617
Molar Refractivity: 62.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -0.68
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 2.47
ACD/KOC (pH 5.5): 66.53
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 2.48
ACD/KOC (pH 7.4): 66.67
Polar Surface Area: 118 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 62.7±7.0 dyne/cm
Molar Volume: 179.1±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) =  0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.89E-010  (Modified Grain method)
    Subcooled liquid VP: 5.6E-008 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):  1516
       log Kow used: 0.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1411e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.208E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6386
   Biowin2 (Non-Linear Model)     :   0.7993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7052  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8427  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1333
   Biowin6 (MITI Non-Linear Model):   0.0140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2132
 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):  7.47E-006 Pa (5.6E-008 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.402 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.936 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.9441 E-12 cm3/molecule-sec
      Half-Life =     1.540 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.484 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  392.8
      Log Koc:  2.594 

 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: 0.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-013 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 4.253E+009  hours   (1.772E+008 days)
    Half-Life from Model Lake : 4.639E+010  hours   (1.933E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       6.17e-005       37           1000       
   Water     41.8            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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