2,6-Diethyl-4-methylaniline C11H17N structure

C11H17N structure
Molecular Formula C11H17N
Average mass 163.259 Da
Density 0.9±0.1 g/cm3
Boiling Point 259.1±9.0 °C at 760 mmHg
Flash Point 111.7±14.0 °C
Molar Refractivity 54.4±0.3 cm3
Polarizability 21.6±0.5 10-24cm3
Surface Tension 35.5±3.0 dyne/cm
Molar Volume 173.6±3.0 cm3
  • Gas Chromatography
    • Retention Index (Linear):

      1381.4 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 24544089; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 259.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.7±3.0 kJ/mol
Flash Point: 111.7±14.0 °C
Index of Refraction: 1.539
Molar Refractivity: 54.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 66.62
ACD/KOC (pH 5.5): 681.55
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 74.19
ACD/KOC (pH 7.4): 759.01
Polar Surface Area: 26 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 173.6±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) = 3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 275.80 (Adapted Stein & Brown method)
 Melting Pt (deg C): 60.85 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00324 (Modified Grain method)
 Subcooled liquid VP: 0.00699 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): 45.76
 log Kow used: 3.70 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 73.723 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.51E-006 atm-m3/mole
 Group Method: 6.43E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.521E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.70 (KowWin est)
 Log Kaw used: -3.734 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.434
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6001
 Biowin2 (Non-Linear Model) : 0.6259
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4789 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2982 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0161
 Biowin6 (MITI Non-Linear Model): 0.0441
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4071
 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): 0.932 Pa (0.00699 mm Hg)
 Log Koa (Koawin est ): 7.434
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.22E-006 
 Octanol/air (Koa) model: 6.67E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000116 
 Mackay model : 0.000257 
 Octanol/air (Koa) model: 0.000533 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 53.8306 E-12 cm3/molecule-sec
 Half-Life = 0.199 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.384 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000187 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 740.2
 Log Koc: 2.869 

 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 = 2.149 (BCF = 141)
 log Kow used: 3.70 (estimated)

 Volatilization from Water:
 Henry LC: 6.43E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 117.6 hours (4.902 days)
 Half-Life from Model Lake : 1391 hours (57.94 days)

 Removal In Wastewater Treatment:
 Total removal: 18.71 percent
 Total biodegradation: 0.23 percent
 Total sludge adsorption: 18.18 percent
 Total to Air: 0.30 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.209 4.77 1000 
 Water 17.3 900 1000 
 Soil 80.5 1.8e+003 1000 
 Sediment 2.01 8.1e+003 0 
 Persistence Time: 1.06e+003 hr




 

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