Tris[1,2,4]triazolo[4,3-a:4′,3‘-c:4”,3”-e][1,3,5]triazine-3,7,11-triamine C6H6N12 structure

C6H6N12 structure
Molecular Formula C6H6N12
Average mass 246.192 Da
Density 3.7±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 55.9±0.5 cm3
Polarizability 22.2±0.5 10-24cm3
Surface Tension 475.6±7.0 dyne/cm
Molar Volume 66.2±7.0 cm3

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

Density: 3.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity: 55.9±0.5 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 2
ACD/LogP: -2.54
ACD/LogD (pH 5.5): -2.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.34
ACD/LogD (pH 7.4): -2.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.34
Polar Surface Area: 169 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 475.6±7.0 dyne/cm
Molar Volume: 66.2±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) = 0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 510.51 (Adapted Stein & Brown method)
 Melting Pt (deg C): 217.51 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.31E-010 (Modified Grain method)
 Subcooled liquid VP: 1.49E-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): 593.6
 log Kow used: 0.60 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aromatic Amines
 Triazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.18E-025 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.149E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.60 (KowWin est)
 Log Kaw used: -23.317 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 23.917
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.7282
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.4509 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.4652 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.4934
 Biowin6 (MITI Non-Linear Model): 0.0003
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0026
 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): 1.99E-006 Pa (1.49E-008 mm Hg)
 Log Koa (Koawin est ): 23.917
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.51 
 Octanol/air (Koa) model: 2.03E+011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.982 
 Mackay model : 0.992 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
 Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.642 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.736E+005
 Log Koc: 5.240 

 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: 0.60 (estimated)

 Volatilization from Water:
 Henry LC: 1.18E-025 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7.785E+021 hours (3.244E+020 days)
 Half-Life from Model Lake : 8.493E+022 hours (3.539E+021 days)

 Removal In Wastewater Treatment:
 Total removal: 1.86 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 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 8.81e-017 1.28 1000 
 Water 51 4.32e+003 1000 
 Soil 48.9 8.64e+003 1000 
 Sediment 0.105 3.89e+004 0 
 Persistence Time: 1.58e+003 hr




 

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