2-Ethyl-N,N-dimethyl-1-hexanamine C10H23N structure

Flashcard maker : Jaxon Craft

C10H23N structure
Molecular Formula C10H23N
Average mass 157.296 Da
Density 0.8±0.1 g/cm3
Boiling Point 174.6±8.0 °C at 760 mmHg
Flash Point 46.9±8.5 °C
Molar Refractivity 52.1±0.3 cm3
Polarizability 20.6±0.5 10-24cm3
Surface Tension 25.7±3.0 dyne/cm
Molar Volume 201.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      1000 (estimated with error: 83) NIST Spectra mainlib_46826

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

Density: 0.8±0.1 g/cm3
Boiling Point: 174.6±8.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.1±3.0 kJ/mol
Flash Point: 46.9±8.5 °C
Index of Refraction: 1.431
Molar Refractivity: 52.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 0.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.70
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 1.92
ACD/KOC (pH 7.4): 13.56
Polar Surface Area: 3 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 25.7±3.0 dyne/cm
Molar Volume: 201.2±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) = 3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 172.46 (Adapted Stein & Brown method)
 Melting Pt (deg C): -33.10 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.39 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 890.4
 log Kow used: 3.40 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 815.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.65E-004 atm-m3/mole
 Group Method: 1.47E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.231E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.40 (KowWin est)
 Log Kaw used: -1.965 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.365
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5758
 Biowin2 (Non-Linear Model) : 0.5977
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8951 (weeks )
 Biowin4 (Primary Survey Model) : 3.6019 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3574
 Biowin6 (MITI Non-Linear Model): 0.3253
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.9107
 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): 168 Pa (1.26 mm Hg)
 Log Koa (Koawin est ): 5.365
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.79E-008 
 Octanol/air (Koa) model: 5.69E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.45E-007 
 Mackay model : 1.43E-006 
 Octanol/air (Koa) model: 4.55E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 88.2820 E-12 cm3/molecule-sec
 Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.454 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.04E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1040
 Log Koc: 3.017 

 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 = 1.920 (BCF = 83.21)
 log Kow used: 3.40 (estimated)

 Volatilization from Water:
 Henry LC: 0.00147 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.779 hours
 Half-Life from Model Lake : 124.6 hours (5.191 days)

 Removal In Wastewater Treatment:
 Total removal: 43.05 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 8.89 percent
 Total to Air: 34.04 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.631 2.91 1000 
 Water 19.2 360 1000 
 Soil 79.5 720 1000 
 Sediment 0.696 3.24e+003 0 
 Persistence Time: 345 hr




 

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