Tricyanic acid C3H3N3O3 structure

C3H3N3O3 structure
Molecular Formula C3H3N3O3
Average mass 129.074 Da
Density 2.0±0.1 g/cm3
Boiling Point 793.4±43.0 °C at 760 mmHg
Flash Point 433.6±28.2 °C
Molar Refractivity 26.2±0.3 cm3
Polarizability 10.4±0.5 10-24cm3
Surface Tension 176.6±3.0 dyne/cm
Molar Volume 64.4±3.0 cm3

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

Density: 2.0±0.1 g/cm3
Boiling Point: 793.4±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 119.4±3.0 kJ/mol
Flash Point: 433.6±28.2 °C
Index of Refraction: 1.748
Molar Refractivity: 26.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.41
ACD/LogD (pH 5.5): -5.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 99 Å2
Polarizability: 10.4±0.5 10-24cm3
Surface Tension: 176.6±3.0 dyne/cm
Molar Volume: 64.4±3.0 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) = 1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 458.25 (Adapted Stein & Brown method)
 Melting Pt (deg C): 193.10 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.41E-011 (Modified Grain method)
 MP (exp database): 360 deg C
 Subcooled liquid VP: 3.06E-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): 1994
 log Kow used: 1.95 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1339.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.74E-015 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.756E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.95 (KowWin est)
 Log Kaw used: -12.447 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 14.397
 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): 2.9139 (weeks )
 Biowin4 (Primary Survey Model) : 3.6615 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3281
 Biowin6 (MITI Non-Linear Model): 0.2314
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8361
 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): 4.08E-005 Pa (3.06E-007 mm Hg)
 Log Koa (Koawin est ): 14.397
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0735 
 Octanol/air (Koa) model: 61.2 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.726 
 Mackay model : 0.855 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.0000 E-12 cm3/molecule-sec
 Half-Life = 3.565 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 42.784 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.791 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10.06
 Log Koc: 1.003 

 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 = 0.803 (BCF = 6.36)
 log Kow used: 1.95 (estimated)

 Volatilization from Water:
 Henry LC: 8.74E-015 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7.611E+010 hours (3.171E+009 days)
 Half-Life from Model Lake : 8.303E+011 hours (3.459E+010 days)

 Removal In Wastewater Treatment:
 Total removal: 2.20 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.11 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 7.54e-005 85.6 1000 
 Water 23.4 360 1000 
 Soil 76.6 720 1000 
 Sediment 0.0782 3.24e+003 0 
 Persistence Time: 704 hr




 

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