ChemSpider 2D Image | TM8052000 | C7H15NO

TM8052000

  • Molecular FormulaC7H15NO
  • Average mass129.200 Da
  • Monoisotopic mass129.115356 Da
  • ChemSpider ID17221

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-(2-Hydroxyethyl)piperidine
1-Piperidineethanol [ACD/Index Name]
2-(1-Piperidinyl)ethanol [ACD/IUPAC Name]
2-(1-Piperidinyl)ethanol [German] [ACD/IUPAC Name]
2-(1-Pipéridinyl)éthanol [French] [ACD/IUPAC Name]
2-(Piperidin-1-yl)ethanol
221-244-6 [EINECS]
2-Piperidinoethanol
3040-44-6 [RN]
N-Hydroxyethyl piperidine(N-Ethylpiperidine)
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00006512 [DBID]
VR81F07RX5 [DBID]
116068_ALDRICH [DBID]
AI3-11737 [DBID]
BRN 0103390 [DBID]
CCRIS 4693 [DBID]
NSC 3460 [DBID]
NSC3460 [DBID]
UNII:VR81F07RX5 [DBID]
UNII-VR81F07RX5 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      yellow liquid Novochemy [NC-31499]
    • Safety:

      20/21/36/37/39 Novochemy [NC-31499]
      21/22-34 Alfa Aesar B23816
      26-36/37/39-45 Alfa Aesar B23816
      36/37/38 Novochemy [NC-31499]
      8 Alfa Aesar B23816
      Danger Alfa Aesar B23816
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar B23816
      GHS02; GHS07; GHS09 Novochemy [NC-31499]
      GHS07 Biosynth W-106945
      H302; H315; H319; H335 Biosynth W-106945
      H314-H302-H312 Alfa Aesar B23816
      H332; H403 Novochemy [NC-31499]
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar B23816
      P261; P305+P351+P338 Biosynth W-106945
      P332+P313; P305+P351+P338 Novochemy [NC-31499]
      R52/53 Novochemy [NC-31499]
      Warning Biosynth W-106945
      Warning Novochemy [NC-31499]
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B23816
    • Chemical Class:

      A member of the class of piperidine in which the hydrogen attached to the nitrogen atom is substituted by a 2-hydroxyethyl group. ChEBI CHEBI:61238, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:61238
  • Gas Chromatography
    • Retention Index (Kovats):

      1175 (estimated with error: 89) NIST Spectra mainlib_227917, replib_71155
      1069 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 130 C; CAS no: 3040446; 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
      1080 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 3040446; 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
      1720 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 152 C; CAS no: 3040446; 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: 200.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 50.8±6.0 kJ/mol
Flash Point: 91.2±18.5 °C
Index of Refraction: 1.477
Molar Refractivity: 37.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.06
ACD/LogD (pH 5.5): -2.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.79
Polar Surface Area: 23 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 132.6±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) =  0.43
    Log Kow (Exper. database match) =  0.96
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0654  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  17.9 deg C
    BP  (exp database):  202 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.428e+005
       log Kow used: 0.96 (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 :   1.83E-009  atm-m3/mole
   Group Method:   4.15E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.786E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.96  (exp database)
  Log Kaw used:  -7.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.086
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6395
   Biowin2 (Non-Linear Model)     :   0.5172
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8188  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5028  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6015
   Biowin6 (MITI Non-Linear Model):   0.7314
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6541
 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):  7.84 Pa (0.0588 mm Hg)
  Log Koa (Koawin est  ): 8.086
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.83E-007 
       Octanol/air (Koa) model:  2.99E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.38E-005 
       Mackay model           :  3.06E-005 
       Octanol/air (Koa) model:  0.00239 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.4521 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.206 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.22E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.25
      Log Koc:  1.088 

 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: 0.96 (expkow database)

 Volatilization from Water:
    Henry LC:  4.15E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.604E+006  hours   (6.682E+004 days)
    Half-Life from Model Lake : 1.749E+007  hours   (7.289E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.00905         2.41         1000       
   Water     35.2            360          1000       
   Soil      64.8            720          1000       
   Sediment  0.0699          3.24e+003    0          
     Persistence Time: 596 hr




                    

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