Found 5 results

Search term: C12H9NO (Found by synonym)
ChemSpider 2D Image | 3-(3-Quinolinyl)-2-propyn-1-ol | C12H9NO

3-(3-Quinolinyl)-2-propyn-1-ol

  • Molecular FormulaC12H9NO
  • Average mass183.206 Da
  • Monoisotopic mass183.068420 Da
  • ChemSpider ID564850

More details:

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

2-Propyn-1-ol, 3-(3-quinolinyl)- [ACD/Index Name]
3-(3-Chinolinyl)-2-propin-1-ol [German] [ACD/IUPAC Name]
3-(3-Quinoléinyl)-2-propyn-1-ol [French] [ACD/IUPAC Name]
3-(3-Quinolinyl)-2-propyn-1-ol [ACD/IUPAC Name]
3-(Quinolin-3-yl)prop-2-yn-1-ol
3-Quinolin-3-yl-prop-2-yn-1-ol
70437-05-7 [RN]
3-(3-quinolyl)prop-2-yn-1-ol
3-(3-quinoyl)-2-propyn-1-ol
3-quinolin-3-ylprop-2-yn-1-ol
More...

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

AN-919/40843343 [DBID]
BAS 03200168 [DBID]
MLS000029796 [DBID]
SMR000012067 [DBID]
ZINC02028680 [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: 370.0±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.1±3.0 kJ/mol
    Flash Point: 177.6±22.3 °C
    Index of Refraction: 1.679
    Molar Refractivity: 55.5±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.19
    ACD/LogD (pH 5.5): 2.05
    ACD/BCF (pH 5.5): 21.18
    ACD/KOC (pH 5.5): 308.77
    ACD/LogD (pH 7.4): 2.05
    ACD/BCF (pH 7.4): 21.38
    ACD/KOC (pH 7.4): 311.60
    Polar Surface Area: 33 Å2
    Polarizability: 22.0±0.5 10-24cm3
    Surface Tension: 65.5±5.0 dyne/cm
    Molar Volume: 147.2±5.0 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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.48E-007  (Modified Grain method)
    Subcooled liquid VP: 5.39E-006 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):  2825
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48125 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.676E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -9.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8191
   Biowin2 (Non-Linear Model)     :   0.8213
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9543  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7129  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4270
   Biowin6 (MITI Non-Linear Model):   0.3523
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4223
 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):  0.000719 Pa (5.39E-006 mm Hg)
  Log Koa (Koawin est  ): 11.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00417 
       Octanol/air (Koa) model:  0.0501 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.131 
       Mackay model           :  0.25 
       Octanol/air (Koa) model:  0.8 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.4772 E-12 cm3/molecule-sec
      Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.519 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.191 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  591.6
      Log Koc:  2.772 

 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 = -0.201 (BCF = 0.6292)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.142E+008  hours   (8.924E+006 days)
    Half-Life from Model Lake : 2.337E+009  hours   (9.736E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       9.07e-005       6.97         1000       
   Water     29.3            360          1000       
   Soil      70.7            720          1000       
   Sediment  0.0691          3.24e+003    0          
     Persistence Time: 651 hr

    Click to predict properties on the Chemicalize site


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