tris(dioxa-3,6-heptyl)amine C15H33NO6 structure

C15H33NO6 structure
Molecular Formula C15H33NO6
Average mass 323.426 Da
Density 1.0±0.1 g/cm3
Boiling Point 373.7±37.0 °C at 760 mmHg
Flash Point 98.6±23.7 °C
Molar Refractivity 85.7±0.3 cm3
Polarizability 34.0±0.5 10-24cm3
Surface Tension 33.3±3.0 dyne/cm
Molar Volume 321.6±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 373.7±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 98.6±23.7 °C
Index of Refraction: 1.446
Molar Refractivity: 85.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 0
ACD/LogP: -3.48
ACD/LogD (pH 5.5): -2.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.46
Polar Surface Area: 59 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 33.3±3.0 dyne/cm
Molar Volume: 321.6±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) = -1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 360.00 (Adapted Stein & Brown method)
 Melting Pt (deg C): 114.86 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.9E-006 (Modified Grain method)
 Subcooled liquid VP: 7.63E-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: -1.61 (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 : 5.14E-016 atm-m3/mole
 Group Method: 8.68E-021 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.213E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -1.61 (KowWin est)
 Log Kaw used: -13.677 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.067
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -1.6959
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.1776 (months )
 Biowin4 (Primary Survey Model) : 3.0347 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2681
 Biowin6 (MITI Non-Linear Model): 0.0439
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.7091
 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): 0.0102 Pa (7.63E-005 mm Hg)
 Log Koa (Koawin est ): 12.067
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000295 
 Octanol/air (Koa) model: 0.286 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0105 
 Mackay model : 0.023 
 Octanol/air (Koa) model: 0.958 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 222.7641 E-12 cm3/molecule-sec
 Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.576 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0168 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 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: -1.61 (estimated)

 Volatilization from Water:
 Henry LC: 8.68E-021 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.213E+017 hours (5.054E+015 days)
 Half-Life from Model Lake : 1.323E+018 hours (5.514E+016 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 1.02e-013 1.15 1000 
 Water 49.5 1.44e+003 1000 
 Soil 50.4 2.88e+003 1000 
 Sediment 0.0962 1.3e+004 0 
 Persistence Time: 1.17e+003 hr




 

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