DABCO C6H12N2 structure – Flashcards

Flashcard maker : Kenneth McQuaid

Molecular Formula C6H12N2
Average mass 112.173 Da
Density 1.1±0.1 g/cm3
Boiling Point 174.0±0.0 °C at 760 mmHg
Flash Point 62.2±0.0 °C
Molar Refractivity 33.5±0.4 cm3
Polarizability 13.3±0.5 10-24cm3
Surface Tension 42.3±5.0 dyne/cm
Molar Volume 103.5±5.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      158-160 °C (Decomposes) Oxford University Chemical Safety Data (No longer updated) More details
      155 °C TCI D0134
      155-160 °C Alfa Aesar
      158 °C Jean-Claude Bradley Open Melting Point Dataset 503
      159 °C Jean-Claude Bradley Open Melting Point Dataset 20037
      155-160 °C Alfa Aesar A14003
      156-159 °C Oakwood 043420
      15 °C Biosynth Q-201877
      156-159 °C LabNetwork LN00005644
    • Experimental Boiling Point:

      174-176 °C Alfa Aesar
      174-176 °C Alfa Aesar A14003
      174 °C Oakwood 043420
      72 °C Biosynth Q-201877
      174 °C LabNetwork LN00005644
    • Experimental Flash Point:

      62 °C Alfa Aesar
      62 °C Oxford University Chemical Safety Data (No longer updated) More details
      62 °C Alfa Aesar
      -3 °C Biosynth Q-201877
      62 °F (16.6667 °C)
      Alfa Aesar A14003
      62 °C Oakwood 043420
      198 °C LabNetwork LN00005644
    • Experimental Gravity:

      1.489 g/mL Biosynth Q-201877
      1.14 g/mL Alfa Aesar A14003
      1.02 g/mL Oakwood 043420
      1.14 g/mL Fluorochem 043420
      -3 g/mL Biosynth Q-201877
      1.02 g/l Fluorochem 043420
    • Experimental Solubility:

      Soluble in water, ethanol, benzene, ketones Alfa Aesar 16950
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      155 °C TCI
      155 °C TCI D0134
  • Miscellaneous
    • Appearance:

      white crystalline powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable, but very hygroscopic. Incompatible with strong oxidizingagents, strong acids. Highly flammable. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 1700 mg kg-1, ORL-RBT LD50 1100 mg kg-1, ORL-GPG LD50 2250 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      11-22-37/38-41 Alfa Aesar A14003
      26-36/37/39-60 Alfa Aesar A14003
      3 Alfa Aesar A14003
      Danger Alfa Aesar A14003
      Danger Biosynth Q-201877
      GHS05; GHS07 Biosynth Q-201877
      H314; H332; H412 Biosynth Q-201877
      H318-H228-H302-H335-H315 Alfa Aesar A14003
      P210-P261-P280-P305+P351+P338-P405-P501a Alfa Aesar A14003
      P273; P280; P305+P351+P338; P310 Biosynth Q-201877
      Safety glasses, gloves, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A14003, 16950
  • Gas Chromatography
    • Retention Index (Kovats):

      965 (estimated with error: 83) NIST Spectra mainlib_228321, replib_62687, replib_72989
      1018 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 130 C; CAS no: 280579; 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
      1023 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 280579; 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
      1040 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 280579; 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
      1520 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 152 C; CAS no: 280579; 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
      1531 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 280579; 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
      1535 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 179 C; CAS no: 280579; 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
      1548 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 280579; 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: 1.1±0.1 g/cm3
Boiling Point: 174.0±0.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.0±3.0 kJ/mol
Flash Point: 62.2±0.0 °C
Index of Refraction: 1.561
Molar Refractivity: 33.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.85
ACD/LogD (pH 5.5): -2.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.96
Polar Surface Area: 6 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 42.3±5.0 dyne/cm
Molar Volume: 103.5±5.0 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) = -0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 152.46 (Adapted Stein & Brown method)
 Melting Pt (deg C): 20.60 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0496 (Modified Grain method)
 MP (exp database): 159 deg C
 BP (exp database): 174 deg C
 VP (exp database): 7.42E-01 mm Hg at 25 deg C
 Subcooled liquid VP: 15.7 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1e+006
 log Kow used: -0.49 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 4.5e+005 mg/L (25 deg C)
 Exper. Ref: MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L
 Wat Sol (Exper. database match) = 450000.00
 Exper. Ref: MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.67E-009 atm-m3/mole
 Group Method: 3.88E-010 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.321E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.49 (KowWin est)
 Log Kaw used: -6.719 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.229
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2836
 Biowin2 (Non-Linear Model) : 0.0461
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4417 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.1099 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3271
 Biowin6 (MITI Non-Linear Model): 0.2743
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -2.0337
 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): 2.09E+003 Pa (15.7 mm Hg)
 Log Koa (Koawin est ): 6.229
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.43E-009 
 Octanol/air (Koa) model: 4.16E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.18E-008 
 Mackay model : 1.15E-007 
 Octanol/air (Koa) model: 3.33E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 76.1042 E-12 cm3/molecule-sec
 Half-Life = 0.141 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.687 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 8.32E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 95.14
 Log Koc: 1.978 

 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: -0.49 (estimated)

 Volatilization from Water:
 Henry LC: 3.88E-010 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.598E+006 hours (6.659E+004 days)
 Half-Life from Model Lake : 1.744E+007 hours (7.265E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 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 0.0054 11.7 1000 
 Water 46.3 900 1000 
 Soil 53.6 1.8e+003 1000 
 Sediment 0.0891 8.1e+003 0 
 Persistence Time: 971 hr




 

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