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Search term: 103-74-2 (Found by approved synonym)

ChemSpider 2D Image | UT2970450 | C7H9NO

UT2970450

  • Molecular FormulaC7H9NO
  • Average mass123.152 Da
  • Monoisotopic mass123.068413 Da
  • ChemSpider ID7392

More details:






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

103-74-2 [RN]
2-(2-hydroxyethyl)pyridine
2-(2-Pyridinyl)ethanol [ACD/IUPAC Name]
2-(2-Pyridinyl)ethanol [German] [ACD/IUPAC Name]
2-(2-Pyridinyl)éthanol [French] [ACD/IUPAC Name]
2-(2-pyridyl)ethanol
2-(pyridin-2-yl)ethanol
2-(γ-Pyridyl)ethanol
203-140-2 [EINECS]
2-pyridin-2-ylethanol
More...

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

4G94J9B8JR [DBID]
MFCD00006364 [DBID]
128643_ALDRICH [DBID]
AI3-52671 [DBID]
AIDS020381 [DBID]
AIDS-020381 [DBID]
BRN 0111205 [DBID]
HSDB 5357 [DBID]
NCIOpen2_000827 [DBID]
NSC 2144 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1130 (estimated with error: 89) NIST Spectra mainlib_230401, replib_2311
    • Retention Index (Normal Alkane):

      1125.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 50 C; End T: 250 C; Start time: 1 min; CAS no: 103742; Active phase: HP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Katritzky, A.R.; Ignatchenko, E.S.; Barcock, R.A.; Lobanov, V.S.; Karelson, M., Prediction of gas chromatographic retention times and response factors using a general quantitative structure -- property relationship treatment, Anal. Chem., 66, 1994, 1799-1807.) NIST Spectra nist ri
    • Retention Index (Linear):

      1113 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 103742; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) 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: 240.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.5±3.0 kJ/mol
Flash Point: 92.8±0.0 °C
Index of Refraction: 1.540
Molar Refractivity: 35.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.13
ACD/LogD (pH 5.5): -0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.02
ACD/LogD (pH 7.4): 0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 29.05
Polar Surface Area: 33 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 113.0±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) =  0.38
    Log Kow (Exper. database match) =  0.12
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0093  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -7.8 deg C
    BP  (exp database):  116 @ 9 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: 0.12 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-010  atm-m3/mole
   Group Method:   1.47E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.507E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.12  (exp database)
  Log Kaw used:  -7.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7477
   Biowin2 (Non-Linear Model)     :   0.7886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7980  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7122  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5000
   Biowin6 (MITI Non-Linear Model):   0.5744
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1324
 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):  1.16 Pa (0.00872 mm Hg)
  Log Koa (Koawin est  ): 7.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.58E-006 
       Octanol/air (Koa) model:  2.09E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.32E-005 
       Mackay model           :  0.000206 
       Octanol/air (Koa) model:  0.00167 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.2291 E-12 cm3/molecule-sec
      Half-Life =     1.717 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.605 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00015 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.89
      Log Koc:  1.461 

 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: 0.12 (expkow database)

 Volatilization from Water:
    Henry LC:  1.47E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  4.42E+006  hours   (1.842E+005 days)
    Half-Life from Model Lake : 4.822E+007  hours   (2.009E+006 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       0.00343         41.2         1000       
   Water     38.3            360          1000       
   Soil      61.6            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 583 hr




                    

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