2-Ethylhexylamine C8H19N structure

C8H19N structure
Molecular Formula C8H19N
Average mass 129.243 Da
Density 0.8±0.1 g/cm3
Boiling Point 167.3±8.0 °C at 760 mmHg
Flash Point 52.2±0.0 °C
Molar Refractivity 42.6±0.3 cm3
Polarizability 16.9±0.5 10-24cm3
Surface Tension 27.4±3.0 dyne/cm
Molar Volume 164.6±3.0 cm3

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

Density: 0.8±0.1 g/cm3
Boiling Point: 167.3±8.0 °C at 760 mmHg
Vapour Pressure: 1.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.4±3.0 kJ/mol
Flash Point: 52.2±0.0 °C
Index of Refraction: 1.431
Molar Refractivity: 42.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): -0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 26 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 27.4±3.0 dyne/cm
Molar Volume: 164.6±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) = 2.73
 Log Kow (Exper. database match) = 2.82
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 165.64 (Adapted Stein & Brown method)
 Melting Pt (deg C): -20.96 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.64 (Mean VP of Antoine & Grain methods)
 MP (exp database): -76 deg C
 BP (exp database): 169 deg C
 VP (exp database): 1.40E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3683
 log Kow used: 2.82 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2500 mg/L (20 deg C)
 Exper. Ref: RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2951.8 mg/L
 Wat Sol (Exper. database match) = 2500.00
 Exper. Ref: RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.51E-005 atm-m3/mole
 Group Method: 8.29E-005 atm-m3/mole
 Exper Database: 9.52E-05 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.573E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.82 (exp database)
 Log Kaw used: -2.410 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 5.230
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9483
 Biowin2 (Non-Linear Model) : 0.9841
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2363 (weeks )
 Biowin4 (Primary Survey Model) : 3.9736 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5581
 Biowin6 (MITI Non-Linear Model): 0.6448
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5006
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 187 Pa (1.4 mm Hg)
 Log Koa (Koawin est ): 5.230
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.61E-008 
 Octanol/air (Koa) model: 4.17E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.8E-007 
 Mackay model : 1.29E-006 
 Octanol/air (Koa) model: 3.33E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 40.7524 E-12 cm3/molecule-sec
 Half-Life = 0.262 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.150 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 9.33E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 646
 Log Koc: 2.810 

 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 = 1.471 (BCF = 29.61)
 log Kow used: 2.82 (expkow database)

 Volatilization from Water:
 Henry LC: 9.52E-005 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 8.152 hours
 Half-Life from Model Lake : 184.3 hours (7.677 days)

 Removal In Wastewater Treatment:
 Total removal: 8.84 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 4.18 percent
 Total to Air: 4.55 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.844 6.3 1000 
 Water 23.1 360 1000 
 Soil 75.8 720 1000 
 Sediment 0.277 3.24e+003 0 
 Persistence Time: 414 hr




 

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