ChemSpider 2D Image | 2-(2-Quinolinyl)ethanol | C11H11NO

2-(2-Quinolinyl)ethanol

  • Molecular FormulaC11H11NO
  • Average mass173.211 Da
  • Monoisotopic mass173.084061 Da
  • ChemSpider ID63703

More details:

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

1011-50-3 [RN]
2-(2-Chinolinyl)ethanol [German] [ACD/IUPAC Name]
2-(2-Hydroxyethyl)quinoline
2-(2-Quinoléinyl)éthanol [French] [ACD/IUPAC Name]
2-(2-Quinolinyl)ethanol [ACD/IUPAC Name]
2-(quinolin-2-yl)ethanol
213-784-6 [EINECS]
2-Quinolineethanol [ACD/Index Name]
MFCD01685503 [MDL number]
[1011-50-3] [RN]
More...

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

AI3-61727 [DBID]
AIDS020539 [DBID]
AIDS-020539 [DBID]
BRN 0120170 [DBID]
CCRIS 4693 [DBID]
NSC 409400 [DBID]
NSC409400 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 316.1±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.8±3.0 kJ/mol
Flash Point: 144.9±20.9 °C
Index of Refraction: 1.644
Molar Refractivity: 53.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.23
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 6.82
ACD/KOC (pH 5.5): 126.73
ACD/LogD (pH 7.4): 1.56
ACD/BCF (pH 7.4): 9.06
ACD/KOC (pH 7.4): 168.31
Polar Surface Area: 33 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 147.1±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-006  (Modified Grain method)
    MP  (exp database):  103 deg C
    Subcooled liquid VP: 2.12E-005 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):  2032
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48623 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-011  atm-m3/mole
   Group Method:   3.79E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.116E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -8.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8785
   Biowin2 (Non-Linear Model)     :   0.9041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9015  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6587  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4010
   Biowin6 (MITI Non-Linear Model):   0.3906
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3005
 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):  0.00283 Pa (2.12E-005 mm Hg)
  Log Koa (Koawin est  ): 10.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00106 
       Octanol/air (Koa) model:  0.00853 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0369 
       Mackay model           :  0.0783 
       Octanol/air (Koa) model:  0.406 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.1339 E-12 cm3/molecule-sec
      Half-Life =     0.313 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.760 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0576 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  320.8
      Log Koc:  2.506 

 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 = -0.029 (BCF = 0.9364)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.033E+007  hours   (8.472E+005 days)
    Half-Life from Model Lake : 2.218E+008  hours   (9.242E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.000796        7.52         1000       
   Water     26.2            360          1000       
   Soil      73.7            720          1000       
   Sediment  0.0717          3.24e+003    0          
     Persistence Time: 677 hr

Click to predict properties on the Chemicalize site


Advertisement