Aminoethylethanolamine C4H12N2O structure

C4H12N2O structure
Molecular Formula C4H12N2O
Average mass 104.151 Da
Density 1.0±0.1 g/cm3
Boiling Point 239.4±0.0 °C at 760 mmHg
Flash Point 90.5±20.4 °C
Molar Refractivity 29.2±0.3 cm3
Polarizability 11.6±0.5 10-24cm3
Surface Tension 41.3±3.0 dyne/cm
Molar Volume 104.6±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      53-45 Alfa Aesar A10833
      61-62-34-43 Alfa Aesar A10833
      8 Alfa Aesar A10833
      Danger Alfa Aesar A10833
      Danger Biosynth Q-200137
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar A10833
      GHS05; GHS07; GHS08 Biosynth Q-200137
      H314; H317; H360 Biosynth Q-200137
      H360Df-H314-H317 Alfa Aesar A10833
      P201; P280; P305+P351+P338; P310 Biosynth Q-200137
      P201-P303+P361+P353-P305+P351+P338-P310 Alfa Aesar A10833
  • Gas Chromatography
    • Retention Index (Kovats):

      1103 (estimated with error: 89) NIST Spectra mainlib_230284, replib_164766, replib_118265
      1072 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 111411; Active phase: PMS-100; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      1920 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 111411; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      1955 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 111411; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      1965 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 179 C; CAS no: 111411; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) 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: 239.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 55.4±6.0 kJ/mol
Flash Point: 90.5±20.4 °C
Index of Refraction: 1.471
Molar Refractivity: 29.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.69
ACD/LogD (pH 5.5): -5.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 58 Å2
Polarizability: 11.6±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 104.6±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) = -2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 210.90 (Adapted Stein & Brown method)
 Melting Pt (deg C): 25.80 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00658 (Mean VP of Antoine & Grain methods)
 MP (exp database): -38 deg C
 BP (exp database): 239 deg C
 VP (exp database): 8.19E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1e+006
 log Kow used: -2.13 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L
 Wat Sol (Exper. database match) = 1000000.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.10E-013 atm-m3/mole
 Group Method: 6.14E-015 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 9.017E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -2.13 (KowWin est)
 Log Kaw used: -11.347 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.217
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1644
 Biowin2 (Non-Linear Model) : 0.9924
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1779 (weeks )
 Biowin4 (Primary Survey Model) : 3.9135 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8277
 Biowin6 (MITI Non-Linear Model): 0.8418
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.4274
 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): 1.09 Pa (0.00819 mm Hg)
 Log Koa (Koawin est ): 9.217
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.75E-006 
 Octanol/air (Koa) model: 0.000405 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.92E-005 
 Mackay model : 0.00022 
 Octanol/air (Koa) model: 0.0314 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 120.2130 E-12 cm3/molecule-sec
 Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.068 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000159 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.524
 Log Koc: 0.547 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -2.13 (estimated)

 Volatilization from Water:
 Henry LC: 6.14E-015 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 9.731E+010 hours (4.055E+009 days)
 Half-Life from Model Lake : 1.062E+012 hours (4.423E+010 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 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 1.45e-007 2.14 1000 
 Water 39 360 1000 
 Soil 60.9 720 1000 
 Sediment 0.0713 3.24e+003 0 
 Persistence Time: 579 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = -2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 210.90 (Adapted Stein & Brown method)
 Melting Pt (deg C): 25.80 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00658 (Mean VP of Antoine & Grain methods)
 MP (exp database): -38 deg C
 BP (exp database): 239 deg C
 VP (exp database): 8.19E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1e+006
 log Kow used: -2.13 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L
 Wat Sol (Exper. database match) = 1000000.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.10E-013 atm-m3/mole
 Group Method: 6.14E-015 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 9.017E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -2.13 (KowWin est)
 Log Kaw used: -11.347 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.217
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1644
 Biowin2 (Non-Linear Model) : 0.9924
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1779 (weeks )
 Biowin4 (Primary Survey Model) : 3.9135 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8277
 Biowin6 (MITI Non-Linear Model): 0.8418
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.4274
 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): 1.09 Pa (0.00819 mm Hg)
 Log Koa (Koawin est ): 9.217
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.75E-006 
 Octanol/air (Koa) model: 0.000405 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.92E-005 
 Mackay model : 0.00022 
 Octanol/air (Koa) model: 0.0314 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 120.2130 E-12 cm3/molecule-sec
 Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.068 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000159 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.524
 Log Koc: 0.547 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -2.13 (estimated)

 Volatilization from Water:
 Henry LC: 6.14E-015 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 9.731E+010 hours (4.055E+009 days)
 Half-Life from Model Lake : 1.062E+012 hours (4.423E+010 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 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 1.45e-007 2.14 1000 
 Water 39 360 1000 
 Soil 60.9 720 1000 
 Sediment 0.0713 3.24e+003 0 
 Persistence Time: 579 hr




 

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