3-Nitro-1,2,4-triazol-5-one C2N4O3 structure

C2N4O3 structure
Molecular Formula C2N4O3
Average mass 128.046 Da
Density 2.4±0.1 g/cm3
Boiling Point 247.5±23.0 °C at 760 mmHg
Flash Point 103.5±22.6 °C
Molar Refractivity 24.9±0.5 cm3
Polarizability 9.9±0.5 10-24cm3
Surface Tension 158.4±7.0 dyne/cm
Molar Volume 52.8±7.0 cm3

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 2.4±0.1 g/cm3
Boiling Point: 247.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.5±3.0 kJ/mol
Flash Point: 103.5±22.6 °C
Index of Refraction: 1.918
Molar Refractivity: 24.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.46
ACD/LogD (pH 5.5): -0.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.59
ACD/LogD (pH 7.4): -0.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.59
Polar Surface Area: 100 Å2
Polarizability: 9.9±0.5 10-24cm3
Surface Tension: 158.4±7.0 dyne/cm
Molar Volume: 52.8±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) = -2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 439.01 (Adapted Stein & Brown method)
 Melting Pt (deg C): 184.11 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.84E-010 (Modified Grain method)
 Subcooled liquid VP: 1.3E-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): 1e+006
 log Kow used: -2.99 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.7867e+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 : 7.58E-019 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.823E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -2.99 (KowWin est)
 Log Kaw used: -16.509 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.519
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6861
 Biowin2 (Non-Linear Model) : 0.7642
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9140 (weeks )
 Biowin4 (Primary Survey Model) : 3.6615 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3189
 Biowin6 (MITI Non-Linear Model): 0.2799
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3984
 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): 1.73E-006 Pa (1.3E-008 mm Hg)
 Log Koa (Koawin est ): 13.519
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.73 
 Octanol/air (Koa) model: 8.11 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.984 
 Mackay model : 0.993 
 Octanol/air (Koa) model: 0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0000 E-12 cm3/molecule-sec
 Half-Life = -------
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 50.58
 Log Koc: 1.704 

 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: -2.99 (estimated)

 Volatilization from Water:
 Henry LC: 7.58E-019 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 8.775E+014 hours (3.656E+013 days)
 Half-Life from Model Lake : 9.573E+015 hours (3.989E+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 1.53e-009 1e+005 1000 
 Water 39 360 1000 
 Soil 60.9 720 1000 
 Sediment 0.0713 3.24e+003 0 
 Persistence Time: 579 hr




 

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