TMEDA C6H16N2 structure

C6H16N2 structure
Molecular Formula C6H16N2
Average mass 116.205 Da
Density 0.8±0.1 g/cm3
Boiling Point 121.0±0.0 °C at 760 mmHg
Flash Point 10.0±0.0 °C
Molar Refractivity 37.3±0.3 cm3
Polarizability 14.8±0.5 10-24cm3
Surface Tension 26.5±3.0 dyne/cm
Molar Volume 142.1±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-29855]
    • Safety:

      11-20/22-34 Alfa Aesar A12536
      16-26-36/37/39-45 Alfa Aesar A12536
      20/21/22 Novochemy
      [NC-29855]
      20/21/36/37/39 Novochemy
      [NC-29855]
      3 Alfa Aesar A12536
      Danger Alfa Aesar A12536
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar A12536
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A12536
      GHS07; GHS09 Novochemy
      [NC-29855]
      H225-H314-H302-H332 Alfa Aesar A12536
      H332; H403 Novochemy
      [NC-29855]
      Highly Flammable/Corrosive SynQuest 3132-1-06
      HYGROSCOPIC, FLAMMABLE Matrix Scientific 075593
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A12536
      P309+P311; P211; P242 Novochemy
      [NC-29855]
      Warning Novochemy
      [NC-29855]
      Xn Novochemy
      [NC-29855]
  • Gas Chromatography
    • Retention Index (Kovats):

      716 (estimated with error: 83) NIST Spectra mainlib_291561, replib_150965, replib_229191
      1052 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 110189; 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
      1065 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 110189; 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
      1095 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 110189; 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
      1015 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 110189; 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
      1028 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 179 C; CAS no: 110189; 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
      1050 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 152 C; CAS no: 110189; 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
      979 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 110189; 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
      988 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 110189; 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
      999 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 110189; 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: 0.8±0.1 g/cm3
Boiling Point: 121.0±0.0 °C at 760 mmHg
Vapour Pressure: 14.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.9±3.0 kJ/mol
Flash Point: 10.0±0.0 °C
Index of Refraction: 1.438
Molar Refractivity: 37.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.30
ACD/LogD (pH 5.5): -3.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.06
Polar Surface Area: 6 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 26.5±3.0 dyne/cm
Molar Volume: 142.1±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) = -0.26
 Log Kow (Exper. database match) = 0.30
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 118.57 (Adapted Stein & Brown method)
 Melting Pt (deg C): -47.64 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 15 (Mean VP of Antoine & Grain methods)
 MP (exp database): -55 deg C
 BP (exp database): 121 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5.848e+005
 log Kow used: 0.30 (expkow database)
 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 : 2.40E-008 atm-m3/mole
 Group Method: 5.60E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.922E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.30 (exp database)
 Log Kaw used: -6.008 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.308
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2817
 Biowin2 (Non-Linear Model) : 0.0436
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4328 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.1041 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2972
 Biowin6 (MITI Non-Linear Model): 0.1720
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.5799
 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): 1.87E+003 Pa (14 mm Hg)
 Log Koa (Koawin est ): 6.308
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.61E-009 
 Octanol/air (Koa) model: 4.99E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.8E-008 
 Mackay model : 1.29E-007 
 Octanol/air (Koa) model: 3.99E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 158.4273 E-12 cm3/molecule-sec
 Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.810 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 9.33E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 64.02
 Log Koc: 1.806 

 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: 0.30 (expkow database)

 Volatilization from Water:
 Henry LC: 5.6E-008 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.127E+004 hours (469.7 days)
 Half-Life from Model Lake : 1.231E+005 hours (5127 days)

 Removal In Wastewater Treatment:
 Total removal: 1.86 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 0.121 1.62 1000 
 Water 52.2 900 1000 
 Soil 47.6 1.8e+003 1000 
 Sediment 0.102 8.1e+003 0 
 Persistence Time: 611 hr




 

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