ChemSpider 2D Image | 2-Methyl-4-phenyl-3-butyn-2-ol | C11H12O

2-Methyl-4-phenyl-3-butyn-2-ol

  • Molecular FormulaC11H12O
  • Average mass160.212 Da
  • Monoisotopic mass160.088821 Da
  • ChemSpider ID254292

More details:

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

1719-19-3 [RN]
2-Methyl-4-phenyl-3-butin-2-ol [German] [ACD/IUPAC Name]
2-Methyl-4-phenyl-3-butyn-2-ol [ACD/IUPAC Name]
2-Méthyl-4-phényl-3-butyn-2-ol [French] [ACD/IUPAC Name]
2-methyl-4-phenylbut-3-yn-2-ol
3-Butyn-2-ol, 2-methyl-4-phenyl- [ACD/Index Name]
[1719-19-3] [RN]
2-Methyl-4-phenyl-but-3-yn-2-ol
4-Phenyl-2-methyl-3-butyn-2-ol
7-Methoxy-2H-chromene-3-carbaldehyde [ACD/IUPAC Name]
More...

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

NSC149374 [DBID]
ZINC01734462 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 259.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.6±3.0 kJ/mol
Flash Point: 116.3±15.6 °C
Index of Refraction: 1.557
Molar Refractivity: 49.5±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 61.48
ACD/KOC (pH 5.5): 663.70
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 61.48
ACD/KOC (pH 7.4): 663.70
Polar Surface Area: 20 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 43.6±5.0 dyne/cm
Molar Volume: 153.6±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000786  (Modified Grain method)
    Subcooled liquid VP: 0.00176 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):  2845
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2700.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.10E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.824E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -5.681  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6154
   Biowin2 (Non-Linear Model)     :   0.6920
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6550  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4680  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3450
   Biowin6 (MITI Non-Linear Model):   0.2571
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0837
 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):  0.235 Pa (0.00176 mm Hg)
  Log Koa (Koawin est  ): 7.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E-005 
       Octanol/air (Koa) model:  1.91E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000462 
       Mackay model           :  0.00102 
       Octanol/air (Koa) model:  0.00153 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.1936 E-12 cm3/molecule-sec
      Half-Life =     0.366 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.397 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): 0.000742 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  117.6
      Log Koc:  2.070 

 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 = 1.004 (BCF = 10.1)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  5.1E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.453E+004  hours   (605.5 days)
    Half-Life from Model Lake : 1.586E+005  hours   (6610 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       0.223           8.69         1000       
   Water     23.5            900          1000       
   Soil      76.2            1.8e+003     1000       
   Sediment  0.119           8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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