ChemSpider 2D Image | 5-Ethyl-2-pyridineethanol | C9H13NO

5-Ethyl-2-pyridineethanol

  • Molecular FormulaC9H13NO
  • Average mass151.206 Da
  • Monoisotopic mass151.099716 Da
  • ChemSpider ID71229

More details:






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

2-(5-Ethyl-2-pyridinyl)ethanol [ACD/IUPAC Name]
2-(5-Ethyl-2-pyridinyl)ethanol [German] [ACD/IUPAC Name]
2-(5-Éthyl-2-pyridinyl)éthanol [French] [ACD/IUPAC Name]
2-(5-Ethylpyridin-2-yl)ethanol
226-024-3 [EINECS]
2-Pyridineethanol, 5-ethyl- [ACD/Index Name]
5223-06-3 [RN]
5-Ethyl-2-pyridineethanol
MFCD00129040 [MDL number]
(5-Ethyl-2-pyridyl) ethanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

O6F6RCV39P [DBID]
BRN 0117340 [DBID]
CCRIS 4693 [DBID]
UNII:O6F6RCV39P [DBID]
UNII-O6F6RCV39P [DBID]
ZINC00170285 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 259.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.5±3.0 kJ/mol
Flash Point: 110.7±23.2 °C
Index of Refraction: 1.529
Molar Refractivity: 45.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.86
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.27
ACD/KOC (pH 5.5): 33.23
ACD/LogD (pH 7.4): 0.87
ACD/BCF (pH 7.4): 2.68
ACD/KOC (pH 7.4): 70.19
Polar Surface Area: 33 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 145.8±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000491  (Modified Grain method)
    Subcooled liquid VP: 0.001 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):  9.227e+004
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0753e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.53E-010  atm-m3/mole
   Group Method:   2.45E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.059E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -7.646  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.066
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7891
   Biowin2 (Non-Linear Model)     :   0.8169
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6611  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6032  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3530
   Biowin6 (MITI Non-Linear Model):   0.3241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0265
 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):  0.133 Pa (0.001 mm Hg)
  Log Koa (Koawin est  ): 9.066
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E-005 
       Octanol/air (Koa) model:  0.000286 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000812 
       Mackay model           :  0.0018 
       Octanol/air (Koa) model:  0.0223 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5311 E-12 cm3/molecule-sec
      Half-Life =     1.420 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.043 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0013 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  90.4
      Log Koc:  1.956 

 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 = -0.259 (BCF = 0.5504)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.939E+006  hours   (1.224E+005 days)
    Half-Life from Model Lake : 3.206E+007  hours   (1.336E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.00288         34.1         1000       
   Water     34.4            900          1000       
   Soil      65.5            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.16e+003 hr




                    

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