UNII:L49D7PR96D C17H26N2O2 structure

C17H26N2O2 structure
Molecular Formula C17H26N2O2
Average mass 290.401 Da
Density 1.0±0.1 g/cm3
Boiling Point 429.1±45.0 °C at 760 mmHg
Flash Point 213.3±28.7 °C
Molar Refractivity 84.6±0.3 cm3
Polarizability 33.5±0.5 10-24cm3
Surface Tension 34.5±3.0 dyne/cm
Molar Volume 289.2±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 429.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.4±3.0 kJ/mol
Flash Point: 213.3±28.7 °C
Index of Refraction: 1.497
Molar Refractivity: 84.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): -0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.36
Polar Surface Area: 54 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 289.2±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) = 2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 387.90 (Adapted Stein & Brown method)
 Melting Pt (deg C): 136.92 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.22E-006 (Modified Grain method)
 Subcooled liquid VP: 1.63E-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): 227.2
 log Kow used: 2.96 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 125.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.07E-011 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.052E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.96 (KowWin est)
 Log Kaw used: -9.359 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.319
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1500
 Biowin2 (Non-Linear Model) : 0.9994
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.1711 (months )
 Biowin4 (Primary Survey Model) : 3.4076 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5355
 Biowin6 (MITI Non-Linear Model): 0.2283
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2631
 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): 0.00217 Pa (1.63E-005 mm Hg)
 Log Koa (Koawin est ): 12.319
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00138 
 Octanol/air (Koa) model: 0.512 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0475 
 Mackay model : 0.0994 
 Octanol/air (Koa) model: 0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 123.1357 E-12 cm3/molecule-sec
 Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.042 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0735 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 5135
 Log Koc: 3.711 

 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 = 1.582 (BCF = 38.23)
 log Kow used: 2.96 (estimated)

 Volatilization from Water:
 Henry LC: 1.07E-011 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 9.325E+007 hours (3.885E+006 days)
 Half-Life from Model Lake : 1.017E+009 hours (4.239E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 5.36 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 5.24 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 5.79e-005 2.08 1000 
 Water 10.9 1.44e+003 1000 
 Soil 88.8 2.88e+003 1000 
 Sediment 0.249 1.3e+004 0 
 Persistence Time: 2.66e+003 hr




 

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