Found 45 results

Search term: MF = 'C_{27}H_{24}O'
ChemSpider 2D Image | 4,4-Dimethyl-3-phenyl-1-[2-(phenylethynyl)phenyl]-1-pentyn-3-ol | C27H24O

4,4-Dimethyl-3-phenyl-1-[2-(phenylethynyl)phenyl]-1-pentyn-3-ol

  • Molecular FormulaC27H24O
  • Average mass364.479 Da
  • Monoisotopic mass364.182709 Da
  • ChemSpider ID9167336

More details:

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

4,4-Dimethyl-3-phenyl-1-[2-(phenylethinyl)phenyl]-1-pentin-3-ol [German] [ACD/IUPAC Name]
4,4-Dimethyl-3-phenyl-1-[2-(phenylethynyl)phenyl]-1-pentyn-3-ol [ACD/IUPAC Name]
4,4-Diméthyl-3-phényl-1-[2-(phényléthynyl)phényl]-1-pentyn-3-ol [French] [ACD/IUPAC Name]
Benzenemethanol, α-(1,1-dimethylethyl)-α-[2-[2-(2-phenylethynyl)phenyl]ethynyl]- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 539.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 236.1±23.1 °C
Index of Refraction: 1.639
Molar Refractivity: 115.4±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.42
ACD/LogD (pH 5.5): 7.11
ACD/BCF (pH 5.5): 147899.50
ACD/KOC (pH 5.5): 174678.52
ACD/LogD (pH 7.4): 7.11
ACD/BCF (pH 7.4): 147897.39
ACD/KOC (pH 7.4): 174676.02
Polar Surface Area: 20 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 55.2±5.0 dyne/cm
Molar Volume: 320.7±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) =  6.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.49E-012  (Modified Grain method)
    Subcooled liquid VP: 4.61E-010 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):  0.02439
       log Kow used: 6.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0048011 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 :   7.86E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.080E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.82  (KowWin est)
  Log Kaw used:  -8.493  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.313
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4623
   Biowin2 (Non-Linear Model)     :   0.1176
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0135  (months      )
   Biowin4 (Primary Survey Model) :   3.0248  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1207
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9708
 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):  6.15E-008 Pa (4.61E-010 mm Hg)
  Log Koa (Koawin est  ): 15.313
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  48.8 
       Octanol/air (Koa) model:  505 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.4592 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.123 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.468000 E-17 cm3/molecule-sec
      Half-Life =     2.449 Days (at 7E11 mol/cm3)
      Half-Life =     58.769 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.694E+006
      Log Koc:  6.229 

 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 = 4.554 (BCF = 3.579e+004)
       log Kow used: 6.82 (estimated)

 Volatilization from Water:
    Henry LC:  7.86E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.422E+007  hours   (5.925E+005 days)
    Half-Life from Model Lake : 1.551E+008  hours   (6.464E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.75  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.97  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       0.0308          3.96         1000       
   Water     1.6             1.44e+003    1000       
   Soil      33.8            2.88e+003    1000       
   Sediment  64.5            1.3e+004     0          
     Persistence Time: 4.77e+003 hr

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