ChemSpider 2D Image | Centalun | C11H12O2


  • Molecular FormulaC11H12O2
  • Average mass176.212 Da
  • Monoisotopic mass176.083725 Da
  • ChemSpider ID15421

More details:

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

1-Fenyl-2-methyl-3-butin-1,2-diol [Czech]
2-Methyl-1-phenyl-3-butin-1,2-diol [German] [ACD/IUPAC Name]
2-Methyl-1-phenyl-3-butyne-1,2-diol [ACD/IUPAC Name]
2-Méthyl-1-phényl-3-butyne-1,2-diol [French] [ACD/IUPAC Name]
3-Butyne-1,2-diol, 2-methyl-1-phenyl- [ACD/Index Name]
3-Methyl-3,4-dihydroxy-4-phenyl-butin-1 [German]
Centalun [Wiki]

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

BRN 1909980 [DBID]
KO 339 [DBID]
KOE 339 [DBID]
NSC290955 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 333.7±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.9±3.0 kJ/mol
Flash Point: 163.1±21.1 °C
Index of Refraction: 1.583
Molar Refractivity: 50.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.16
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 3.81
ACD/KOC (pH 5.5): 90.72
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 3.81
ACD/KOC (pH 7.4): 90.72
Polar Surface Area: 40 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 151.3±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-005  (Modified Grain method)
    Subcooled liquid VP: 8.23E-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):  7649
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30582 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.245E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -6.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.933
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7665
   Biowin2 (Non-Linear Model)     :   0.8456
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7796  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5744  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4484
   Biowin6 (MITI Non-Linear Model):   0.4315
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3292
 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):  0.011 Pa (8.23E-005 mm Hg)
  Log Koa (Koawin est  ): 7.933
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000273 
       Octanol/air (Koa) model:  2.1E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00978 
       Mackay model           :  0.0214 
       Octanol/air (Koa) model:  0.00168 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.2247 E-12 cm3/molecule-sec
      Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.358 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0156 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = -0.561 (BCF = 0.2751)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.54E+005  hours   (1.058E+004 days)
    Half-Life from Model Lake : 2.771E+006  hours   (1.155E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0636          6.71         1000       
   Water     35              360          1000       
   Soil      64.9            720          1000       
   Sediment  0.0705          3.24e+003    0          
     Persistence Time: 581 hr


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