ChemSpider 2D Image | N-(5-Nitro-2-octyl-1-oxido-2H-1,2,3-triazol-4-yl)formamide | C11H19N5O4

N-(5-Nitro-2-octyl-1-oxido-2H-1,2,3-triazol-4-yl)formamide

  • Molecular FormulaC11H19N5O4
  • Average mass285.300 Da
  • Monoisotopic mass285.143707 Da
  • ChemSpider ID468345

More details:

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

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

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

Density: 1.4±0.1 g/cm3
Boiling Point: 524.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 270.7±32.9 °C
Index of Refraction: 1.596
Molar Refractivity: 71.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 0.38
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.43
ACD/KOC (pH 5.5): 290.86
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 19.47
ACD/KOC (pH 7.4): 291.41
Polar Surface Area: 118 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 57.3±7.0 dyne/cm
Molar Volume: 211.3±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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-010  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  152.3
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76137 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]:  4.264E-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)         :   0.6253
   Biowin2 (Non-Linear Model)     :   0.7279
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6432  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8022  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1487
   Biowin6 (MITI Non-Linear Model):   0.0147
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1612
 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):  1.75E-006 Pa (1.31E-008 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7702 E-12 cm3/molecule-sec
      Half-Life =     1.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.137 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1336
      Log Koc:  3.126 

 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 = 0.744 (BCF = 5.548)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-013 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.319E+009  hours   (9.663E+007 days)
    Half-Life from Model Lake :  2.53E+010  hours   (1.054E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.000391        26.3         1000       
   Water     25.3            900          1000       
   Soil      74.6            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.36e+003 hr

Click to predict properties on the Chemicalize site


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