2-(N-Ethylanilino)ethanol C10H15NO structure

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Molecular Formula C10H15NO
Average mass 165.232 Da
Density 1.0±0.1 g/cm3
Boiling Point 278.5±23.0 °C at 760 mmHg
Flash Point 131.0±21.3 °C
Molar Refractivity 51.4±0.3 cm3
Polarizability 20.4±0.5 10-24cm3
Surface Tension 43.5±3.0 dyne/cm
Molar Volume 157.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      37 °C Jean-Claude Bradley Open Melting Point Dataset 22883
      37 °C Biosynth Q-201462
    • Experimental Flash Point:

      34 °C TCI E0062
      131 °C Biosynth Q-201462
    • Experimental Gravity:

      131 g/mL Biosynth Q-201462
  • Miscellaneous
    • Safety:

      GHS07 Biosynth Q-201462
      H302; H315; H319; H335 Biosynth Q-201462
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-201462
      Warning Biosynth Q-201462
  • Gas Chromatography
    • Retention Index (Kovats):

      1384 (estimated with error: 89) NIST Spectra mainlib_133993, replib_229653, replib_232302
    • Retention Index (Linear):

      1416.7 (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: 92502; 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: 1.0±0.1 g/cm3
Boiling Point: 278.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.6±3.0 kJ/mol
Flash Point: 131.0±21.3 °C
Index of Refraction: 1.564
Molar Refractivity: 51.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 5.31
ACD/KOC (pH 5.5): 75.90
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 21.91
ACD/KOC (pH 7.4): 313.44
Polar Surface Area: 23 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 157.9±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) = 1.69
 Log Kow (Exper. database match) = 2.10
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 276.58 (Adapted Stein & Brown method)
 Melting Pt (deg C): 48.42 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000802 (Modified Grain method)
 MP (exp database): 37 deg C
 BP (exp database): 268 deg C
 Subcooled liquid VP: 0.00103 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): 1042
 log Kow used: 2.10 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 37428 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.52E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.673E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.10 (exp database)
 Log Kaw used: -6.647 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.747
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7504
 Biowin2 (Non-Linear Model) : 0.7952
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7612 (weeks )
 Biowin4 (Primary Survey Model) : 3.4557 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4866
 Biowin6 (MITI Non-Linear Model): 0.4573
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3666
 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): 0.137 Pa (0.00103 mm Hg)
 Log Koa (Koawin est ): 8.747
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.18E-005 
 Octanol/air (Koa) model: 0.000137 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000788 
 Mackay model : 0.00174 
 Octanol/air (Koa) model: 0.0108 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 170.2532 E-12 cm3/molecule-sec
 Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.754 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00127 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 16.05
 Log Koc: 1.206 

 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 = 0.267 (BCF = 1.849)
 log Kow used: 2.10 (expkow database)

 Volatilization from Water:
 Henry LC: 5.52E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.363E+005 hours (5681 days)
 Half-Life from Model Lake : 1.487E+006 hours (6.198E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 2.35 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.25 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 0.0641 1.51 1000 
 Water 25.1 360 1000 
 Soil 74.7 720 1000 
 Sediment 0.0994 3.24e+003 0 
 Persistence Time: 570 hr




 

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