2,4,6-TRIS(ALLYLOXY)-S-TRIAZINE C12H15N3O3 structure

C12H15N3O3 structure
Molecular Formula C12H15N3O3
Average mass 249.266 Da
Density 1.1±0.1 g/cm3
Boiling Point 360.4±52.0 °C at 760 mmHg
Flash Point 131.5±20.9 °C
Molar Refractivity 67.5±0.3 cm3
Polarizability 26.8±0.5 10-24cm3
Surface Tension 39.6±3.0 dyne/cm
Molar Volume 225.4±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 360.4±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.2±3.0 kJ/mol
Flash Point: 131.5±20.9 °C
Index of Refraction: 1.511
Molar Refractivity: 67.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 29.55
ACD/KOC (pH 5.5): 392.79
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.56
ACD/KOC (pH 7.4): 392.92
Polar Surface Area: 66 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 225.4±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) = 5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 340.67 (Adapted Stein & Brown method)
 Melting Pt (deg C): 124.07 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000211 (Modified Grain method)
 MP (exp database): 27 deg C
 BP (exp database): 120 @ 5 mm Hg deg C
 Subcooled liquid VP: 0.000219 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): 0.76
 log Kow used: 5.27 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 253.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Triazines
 Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.29E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.106E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.27 (KowWin est)
 Log Kaw used: -4.756 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.026
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0341
 Biowin2 (Non-Linear Model) : 0.6198
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2281 (months )
 Biowin4 (Primary Survey Model) : 3.6619 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8770
 Biowin6 (MITI Non-Linear Model): 0.0002
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7081
 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): 0.0292 Pa (0.000219 mm Hg)
 Log Koa (Koawin est ): 10.026
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000103 
 Octanol/air (Koa) model: 0.00261 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0037 
 Mackay model : 0.00815 
 Octanol/air (Koa) model: 0.173 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 96.0893 E-12 cm3/molecule-sec
 Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.336 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 3.600000 E-17 cm3/molecule-sec
 Half-Life = 0.318 Days (at 7E11 mol/cm3)
 Half-Life = 7.640 Hrs
 Fraction sorbed to airborne particulates (phi): 0.00592 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1828
 Log Koc: 3.262 

 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 = 3.035 (BCF = 1083)
 log Kow used: 5.27 (estimated)

 Volatilization from Water:
 Henry LC: 4.29E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2156 hours (89.85 days)
 Half-Life from Model Lake : 2.366E+004 hours (985.7 days)

 Removal In Wastewater Treatment:
 Total removal: 84.60 percent
 Total biodegradation: 0.72 percent
 Total sludge adsorption: 83.87 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 0.0358 1.98 1000 
 Water 6.98 1.44e+003 1000 
 Soil 55.2 2.88e+003 1000 
 Sediment 37.8 1.3e+004 0 
 Persistence Time: 2.55e+003 hr




 

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