2-Piperazin-1-ylethanol C6H14N2O structure

C6H14N2O structure
Molecular Formula C6H14N2O
Average mass 130.188 Da
Density 1.0±0.1 g/cm3
Boiling Point 245.0±20.0 °C at 760 mmHg
Flash Point 101.9±21.8 °C
Molar Refractivity 36.2±0.3 cm3
Polarizability 14.4±0.5 10-24cm3
Surface Tension 34.7±3.0 dyne/cm
Molar Volume 128.6±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless Liqiud Novochemy
      [NC-30249]
      Colorless liquid Novochemy
      [NC-30249]
    • Safety:

      20/21/36/37/39 Novochemy
      [NC-30249]
      23-26-37/39-60 Alfa Aesar A17215
      36/37/38 Novochemy
      [NC-30249]
      38-41 Alfa Aesar A17215
      Danger Alfa Aesar A17215
      GHS02; GHS07; GHS09 Novochemy
      [NC-30249]
      GHS07 Biosynth W-108839
      H315; H319; H335 Biosynth W-108839
      H318-H315 Alfa Aesar A17215
      H332; H403 Novochemy
      [NC-30249]
      IRRITANT Matrix Scientific 075424
      Irritant/Corrosive SynQuest 4H56-1-7G, 62426
      P261; P305+P351+P338 Biosynth W-108839
      P280-P305+P351+P338-P310-P362-P321-P332+P313 Alfa Aesar A17215
      P332+P313; P305+P351+P338 Novochemy
      [NC-30249]
      Warning Biosynth W-108839
      Warning Novochemy
      [NC-30249]
      Xn Novochemy
      [NC-30249]
  • Gas Chromatography
    • Retention Index (Kovats):

      1320 (estimated with error: 89) NIST Spectra mainlib_229483, replib_70272
      1948 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 25154385; 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
      1985 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 179 C; CAS no: 25154385; 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: 245.0±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 56.0±6.0 kJ/mol
Flash Point: 101.9±21.8 °C
Index of Refraction: 1.475
Molar Refractivity: 36.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.45
ACD/LogD (pH 5.5): -3.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 36 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 128.6±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) = -1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 247.83 (Adapted Stein & Brown method)
 Melting Pt (deg C): 56.75 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00206 (Modified Grain method)
 BP (exp database): 246 deg C
 Subcooled liquid VP: 0.00405 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: -1.56 (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 : 2.34E-013 atm-m3/mole
 Group Method: 9.09E-015 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.529E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -1.56 (KowWin est)
 Log Kaw used: -11.019 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.459
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7929
 Biowin2 (Non-Linear Model) : 0.7622
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8411 (weeks )
 Biowin4 (Primary Survey Model) : 3.5446 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6122
 Biowin6 (MITI Non-Linear Model): 0.6112
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3568
 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): 0.54 Pa (0.00405 mm Hg)
 Log Koa (Koawin est ): 9.459
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.56E-006 
 Octanol/air (Koa) model: 0.000706 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000201 
 Mackay model : 0.000444 
 Octanol/air (Koa) model: 0.0535 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 186.5810 E-12 cm3/molecule-sec
 Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.688 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000322 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 6.914
 Log Koc: 0.840 

 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: -1.56 (estimated)

 Volatilization from Water:
 Henry LC: 9.09E-015 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 7.349E+010 hours (3.062E+009 days)
 Half-Life from Model Lake : 8.017E+011 hours (3.341E+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 2.14e-007 1.38 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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