1,2,3-Benzotriazine C7H5N3 structure

C7H5N3 structure
Molecular Formula C7H5N3
Average mass 131.135 Da
Density 1.3±0.1 g/cm3
Boiling Point 283.2±23.0 °C at 760 mmHg
Flash Point 135.0±15.6 °C
Molar Refractivity 38.4±0.3 cm3
Polarizability 15.2±0.5 10-24cm3
Surface Tension 65.4±3.0 dyne/cm
Molar Volume 103.2±3.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 283.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.1±3.0 kJ/mol
Flash Point: 135.0±15.6 °C
Index of Refraction: 1.666
Molar Refractivity: 38.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.71
ACD/LogD (pH 5.5): 0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 30.84
ACD/LogD (pH 7.4): 0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 30.84
Polar Surface Area: 39 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 65.4±3.0 dyne/cm
Molar Volume: 103.2±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) = 0.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 293.25 (Adapted Stein & Brown method)
Melting Pt (deg C): 85.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000734 (Modified Grain method)
Subcooled liquid VP: 0.00279 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): 7.627e+004
log Kow used: 0.09 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 34139 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Triazines
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.14E-007 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.661E-009 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.09 (KowWin est)
Log Kaw used: -5.332 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.422
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6851
Biowin2 (Non-Linear Model) : 0.7589
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9094 (weeks )
Biowin4 (Primary Survey Model) : 3.6585 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3631
Biowin6 (MITI Non-Linear Model): 0.3409
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3589
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): 0.372 Pa (0.00279 mm Hg)
Log Koa (Koawin est ): 5.422
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.06E-006 
Octanol/air (Koa) model: 6.49E-008 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000291 
Mackay model : 0.000645 
Octanol/air (Koa) model: 5.19E-006 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.0000 E-12 cm3/molecule-sec
Half-Life = 10.696 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.000468 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1837
Log Koc: 3.264 
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: 0.09 (estimated)
Volatilization from Water:
Henry LC: 1.14E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5883 hours (245.1 days)
Half-Life from Model Lake : 6.427E+004 hours (2678 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.02 257 1000 
Water 40.3 360 1000 
Soil 57.6 720 1000 
Sediment 0.0745 3.24e+003 0 
Persistence Time: 503 hr

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