1,4-Diethylpiperazine C8H18N2 structure

C8H18N2 structure
Molecular Formula C8H18N2
Average mass 142.242 Da
Density 0.9±0.1 g/cm3
Boiling Point 185.0±8.0 °C at 760 mmHg
Flash Point 58.1±6.3 °C
Molar Refractivity 44.2±0.3 cm3
Polarizability 17.5±0.5 10-24cm3
Surface Tension 27.1±3.0 dyne/cm
Molar Volume 163.7±3.0 cm3
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-21544]
    • Safety:

      20/21/22 Novochemy
      [NC-21544]
      20/21/36/37/39 Novochemy
      [NC-21544]
      26-37 Alfa Aesar B24743
      36/37/38 Alfa Aesar B24743
      GHS07; GHS09 Novochemy
      [NC-21544]
      H304; H403 Novochemy
      [NC-21544]
      H315-H319-H335 Alfa Aesar B24743
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B24743
      P332+P313; P305+P351+P338 Novochemy
      [NC-21544]
      R22 Novochemy
      [NC-21544]
      Warning Alfa Aesar B24743
      Warning Novochemy
      [NC-21544]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B24743
  • Gas Chromatography
    • Retention Index (Kovats):

      1144 (estimated with error: 83) NIST Spectra mainlib_244851
      1026 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 6483507; 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
      1028 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 6483507; 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
      1030 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 130 C; CAS no: 6483507; 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
      1267 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 152 C; CAS no: 6483507; 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
      1278 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 6483507; 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
      1282 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 179 C; CAS no: 6483507; 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
      1294 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 6483507; 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
      1304 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 6483507; 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
      1307 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 6483507; 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: 0.9±0.1 g/cm3
Boiling Point: 185.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.1±3.0 kJ/mol
Flash Point: 58.1±6.3 °C
Index of Refraction: 1.453
Molar Refractivity: 44.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.45
ACD/LogD (pH 5.5): -1.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.92
Polar Surface Area: 6 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 27.1±3.0 dyne/cm
Molar Volume: 163.7±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) = 0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 187.10 (Adapted Stein & Brown method)
 Melting Pt (deg C): 29.13 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.571 (Modified Grain method)
 Subcooled liquid VP: 0.621 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): 2.537e+005
 log Kow used: 0.61 (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 : 1.87E-008 atm-m3/mole
 Group Method: 6.74E-009 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.213E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.61 (KowWin est)
 Log Kaw used: -6.117 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.727
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2693
 Biowin2 (Non-Linear Model) : 0.0306
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3752 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.0665 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2979
 Biowin6 (MITI Non-Linear Model): 0.1953
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.9008
 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): 82.8 Pa (0.621 mm Hg)
 Log Koa (Koawin est ): 6.727
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.62E-008 
 Octanol/air (Koa) model: 1.31E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.31E-006 
 Mackay model : 2.9E-006 
 Octanol/air (Koa) model: 0.000105 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 192.4431 E-12 cm3/molecule-sec
 Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.667 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.1E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 291.4
 Log Koc: 2.464 

 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: 0.61 (estimated)

 Volatilization from Water:
 Henry LC: 6.74E-009 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.036E+005 hours (4317 days)
 Half-Life from Model Lake : 1.13E+006 hours (4.71E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 1.86 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 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 0.0495 1.33 1000 
 Water 47.4 900 1000 
 Soil 52.5 1.8e+003 1000 
 Sediment 0.0946 8.1e+003 0 
 Persistence Time: 768 hr




 

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