ChemSpider 2D Image | 1,1-Diphenyl-3-[2-(phenylethynyl)phenyl]-2-propyn-1-ol | C29H20O

1,1-Diphenyl-3-[2-(phenylethynyl)phenyl]-2-propyn-1-ol

  • Molecular FormulaC29H20O
  • Average mass384.469 Da
  • Monoisotopic mass384.151428 Da
  • ChemSpider ID9037222

More details:

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

1,1-Diphenyl-3-[2-(phenylethinyl)phenyl]-2-propin-1-ol [German] [ACD/IUPAC Name]
1,1-Diphenyl-3-[2-(phenylethynyl)phenyl]-2-propyn-1-ol [ACD/IUPAC Name]
1,1-Diphényl-3-[2-(phényléthynyl)phényl]-2-propyn-1-ol [French] [ACD/IUPAC Name]
Benzenemethanol, α-phenyl-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: 1.2±0.1 g/cm3
Boiling Point: 599.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.8±3.0 kJ/mol
Flash Point: 263.8±23.1 °C
Index of Refraction: 1.701
Molar Refractivity: 121.6±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.93
ACD/LogD (pH 5.5): 7.31
ACD/BCF (pH 5.5): 211671.84
ACD/KOC (pH 5.5): 225779.70
ACD/LogD (pH 7.4): 7.31
ACD/BCF (pH 7.4): 211648.83
ACD/KOC (pH 7.4): 225755.17
Polar Surface Area: 20 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 64.6±5.0 dyne/cm
Molar Volume: 314.4±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) =  6.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.95E-014  (Modified Grain method)
    Subcooled liquid VP: 1.41E-011 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):  0.0245
       log Kow used: 6.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010627 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 :   2.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.848E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.68  (KowWin est)
  Log Kaw used:  -10.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.759
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7648
   Biowin2 (Non-Linear Model)     :   0.7726
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2034  (months      )
   Biowin4 (Primary Survey Model) :   3.1543  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2079
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6568
 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):  1.88E-009 Pa (1.41E-011 mm Hg)
  Log Koa (Koawin est  ): 16.759
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E+003 
       Octanol/air (Koa) model:  1.41E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.2532 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.998 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    :  8.903E+006
      Log Koc:  6.950 

 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 = 4.442 (BCF = 2.765e+004)
       log Kow used: 6.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.628E+008  hours   (2.345E+007 days)
    Half-Life from Model Lake : 6.139E+009  hours   (2.558E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.64  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.86  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       0.0298          3.74         1000       
   Water     1.7             1.44e+003    1000       
   Soil      34.2            2.88e+003    1000       
   Sediment  64              1.3e+004     0          
     Persistence Time: 4.7e+003 hr

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