N,N’,N”-Tris(dimethylaminopropyl) hexahydrotriazine C18H42N6 structure

C18H42N6 structure
Molecular Formula C18H42N6
Average mass 342.566 Da
Density 0.9±0.1 g/cm3
Boiling Point 413.2±45.0 °C at 760 mmHg
Flash Point 170.1±24.4 °C
Molar Refractivity 105.4±0.3 cm3
Polarizability 41.8±0.5 10-24cm3
Surface Tension 34.6±3.0 dyne/cm
Molar Volume 362.7±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 413.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 170.1±24.4 °C
Index of Refraction: 1.493
Molar Refractivity: 105.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): -4.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 19 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 362.7±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) = -1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 394.26 (Adapted Stein & Brown method)
 Melting Pt (deg C): 162.23 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.46E-007 (Modified Grain method)
 Subcooled liquid VP: 1.15E-005 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: -1.59 (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:
 Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.30E-014 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.010E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -1.59 (KowWin est)
 Log Kaw used: -11.589 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.999
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.6471
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 0.9133 (recalcitrant)
 Biowin4 (Primary Survey Model) : 1.6255 (recalcitrant)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.3096
 Biowin6 (MITI Non-Linear Model): 0.0004
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -6.2166
 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): 0.00153 Pa (1.15E-005 mm Hg)
 Log Koa (Koawin est ): 9.999
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00196 
 Octanol/air (Koa) model: 0.00245 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.066 
 Mackay model : 0.135 
 Octanol/air (Koa) model: 0.164 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 714.2771 E-12 cm3/molecule-sec
 Half-Life = 0.015 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 10.782 Min
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.101 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.69E+004
 Log Koc: 4.430 

 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: -1.59 (estimated)

 Volatilization from Water:
 Henry LC: 6.3E-014 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.72E+010 hours (7.167E+008 days)
 Half-Life from Model Lake : 1.876E+011 hours (7.819E+009 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 6.2e-007 0.359 1000 
 Water 53.9 4.32e+003 1000 
 Soil 46 8.64e+003 1000 
 Sediment 0.106 3.89e+004 0 
 Persistence Time: 1.51e+003 hr




 

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