ChemSpider 2D Image | 3-(4-Methoxyphenyl)-2-propyn-1-ol | C10H10O2

3-(4-Methoxyphenyl)-2-propyn-1-ol

  • Molecular FormulaC10H10O2
  • Average mass162.185 Da
  • Monoisotopic mass162.068085 Da
  • ChemSpider ID10175658

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2-Propyn-1-ol, 3-(4-methoxyphenyl)- [ACD/Index Name]
3-(4-Methoxyphenyl)-2-propin-1-ol [German] [ACD/IUPAC Name]
3-(4-Methoxyphenyl)-2-propyn-1-ol [ACD/IUPAC Name]
3-(4-Méthoxyphényl)-2-propyn-1-ol [French] [ACD/IUPAC Name]
3-(4-methoxyphenyl)prop-2-yn-1-ol
3-(4-Methoxy-phenyl)-prop-2-yn-1-ol
37614-59-8 [RN]
[37614-59-8] [RN]
3-(4-Methoxyphenyl)-prop-2-yn-1-ol
3-Mercaptopyruvic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 285.5±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 55.4±3.0 kJ/mol
    Flash Point: 127.4±17.4 °C
    Index of Refraction: 1.567
    Molar Refractivity: 46.6±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.24
    ACD/LogD (pH 5.5): 1.85
    ACD/BCF (pH 5.5): 15.01
    ACD/KOC (pH 5.5): 241.94
    ACD/LogD (pH 7.4): 1.85
    ACD/BCF (pH 7.4): 15.01
    ACD/KOC (pH 7.4): 241.94
    Polar Surface Area: 29 Å2
    Polarizability: 18.5±0.5 10-24cm3
    Surface Tension: 48.8±5.0 dyne/cm
    Molar Volume: 142.6±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.03E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000272 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):  1.318e+004
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6198.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.300E-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:  -7.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9610
   Biowin2 (Non-Linear Model)     :   0.9832
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9426  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8203  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6687
   Biowin6 (MITI Non-Linear Model):   0.7502
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7116
 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):  0.0363 Pa (0.000272 mm Hg)
  Log Koa (Koawin est  ): 8.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.27E-005 
       Octanol/air (Koa) model:  9.23E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00298 
       Mackay model           :  0.00657 
       Octanol/air (Koa) model:  0.00733 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.4878 E-12 cm3/molecule-sec
      Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.021 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): 0.00478 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.93
      Log Koc:  1.579 

 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 = -0.254 (BCF = 0.557)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.36E+005  hours   (1.817E+004 days)
    Half-Life from Model Lake : 4.757E+006  hours   (1.982E+005 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       0.0345          5.99         1000       
   Water     30.6            360          1000       
   Soil      69.3            720          1000       
   Sediment  0.0699          3.24e+003    0          
     Persistence Time: 623 hr

    Click to predict properties on the Chemicalize site


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