Tris(2-dimethylaminoethyl)amine C12H30N4 structure

Flashcard maker : Ashlynn Thompson

Molecular Formula C12H30N4
Average mass 230.393 Da
Density 0.9±0.1 g/cm3
Boiling Point 243.5±8.0 °C at 760 mmHg
Flash Point 85.2±14.1 °C
Molar Refractivity 72.5±0.3 cm3
Polarizability 28.8±0.5 10-24cm3
Surface Tension 32.9±3.0 dyne/cm
Molar Volume 255.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      70-71 ° / 0.5 mm (303.6866-305.3065 °C / 760 mmHg)
      Matrix Scientific
      70-71 °C / 0.5 mm (303.6866-305.3065 °C / 760 mmHg)
      Alfa Aesar H31853
      70-71 °C / 0.5 mm (303.6866-305.3065 °C / 760 mmHg)
      Matrix Scientific 097545
    • Experimental Flash Point:

      104 °C LabNetwork LN00197612
  • Miscellaneous
    • Safety:

      26-36/37/39-45 Alfa Aesar H31853
      34 Alfa Aesar H31853
      8 Alfa Aesar H31853
      Danger Alfa Aesar H31853
      H314 Alfa Aesar H31853
      IRRITANT Matrix Scientific 097545
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar H31853

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

Density: 0.9±0.1 g/cm3
Boiling Point: 243.5±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.0±3.0 kJ/mol
Flash Point: 85.2±14.1 °C
Index of Refraction: 1.479
Molar Refractivity: 72.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 0.77
ACD/LogD (pH 5.5): -4.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 13 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 255.6±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) = -0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 275.27 (Adapted Stein & Brown method)
 Melting Pt (deg C): 64.39 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00307 (Modified Grain method)
 Subcooled liquid VP: 0.00718 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): 1e+006
 log Kow used: -0.87 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.04E-014 atm-m3/mole
 Group Method: 1.07E-014 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 9.307E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.87 (KowWin est)
 Log Kaw used: -12.371 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.501
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.1832
 Biowin2 (Non-Linear Model) : 0.0001
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.6708 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.3633 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0137
 Biowin6 (MITI Non-Linear Model): 0.0082
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -3.7848
 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): 0.957 Pa (0.00718 mm Hg)
 Log Koa (Koawin est ): 11.501
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.13E-006 
 Octanol/air (Koa) model: 0.0778 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000113 
 Mackay model : 0.000251 
 Octanol/air (Koa) model: 0.862 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 335.6930 E-12 cm3/molecule-sec
 Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 22.941 Min
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000182 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1189
 Log Koc: 3.075 

 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: -0.87 (estimated)

 Volatilization from Water:
 Henry LC: 1.07E-014 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 8.306E+010 hours (3.461E+009 days)
 Half-Life from Model Lake : 9.061E+011 hours (3.775E+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 9.66e-008 0.765 1000 
 Water 53.8 4.32e+003 1000 
 Soil 46.1 8.64e+003 1000 
 Sediment 0.106 3.89e+004 0 
 Persistence Time: 1.51e+003 hr




 

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