ChemSpider 2D Image | 4'-(phenylethynyl)acetophenone | C16H12O

4'-(phenylethynyl)acetophenone

  • Molecular FormulaC16H12O
  • Average mass220.266 Da
  • Monoisotopic mass220.088821 Da
  • ChemSpider ID2059548

More details:

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

1-(4-Phenylethynyl-phenyl)-ethanone
1-[4-(2-phenylethynyl)phenyl]ethanone
1-[4-(Phenylethinyl)phenyl]ethanon [German] [ACD/IUPAC Name]
1-[4-(Phenylethynyl)phenyl]ethanone [ACD/IUPAC Name]
1-[4-(Phényléthynyl)phényl]éthanone [French] [ACD/IUPAC Name]
1942-31-0 [RN]
4'-(phenylethynyl)acetophenone
Ethanone, 1-[4-(2-phenylethynyl)phenyl]- [ACD/Index Name]
Ethanone,1-[4-(2-phenylethynyl)phenyl]-
MFCD00219774 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_004914 [DBID]
ZINC01039926 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 377.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.5±3.0 kJ/mol
Flash Point: 165.3±18.1 °C
Index of Refraction: 1.612
Molar Refractivity: 68.1±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 611.00
ACD/KOC (pH 5.5): 3434.41
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 611.00
ACD/KOC (pH 7.4): 3434.41
Polar Surface Area: 17 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 49.0±5.0 dyne/cm
Molar Volume: 195.9±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000146 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):  23.54
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.556 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.970E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -5.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.063
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7776
   Biowin2 (Non-Linear Model)     :   0.7733
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7119  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5126  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2489
   Biowin6 (MITI Non-Linear Model):   0.1302
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2761
 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):  0.0195 Pa (0.000146 mm Hg)
  Log Koa (Koawin est  ): 9.063
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000154 
       Octanol/air (Koa) model:  0.000284 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00554 
       Mackay model           :  0.0122 
       Octanol/air (Koa) model:  0.0222 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.9962 E-12 cm3/molecule-sec
      Half-Life =     0.369 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.427 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.432000 E-17 cm3/molecule-sec
      Half-Life =     2.653 Days (at 7E11 mol/cm3)
      Half-Life =     63.667 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00886 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5815
      Log Koc:  3.765 

 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 = 1.312 (BCF = 20.53)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8199  hours   (341.6 days)
    Half-Life from Model Lake : 8.957E+004  hours   (3732 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.22            7.77         1000       
   Water     15.8            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  1.84            8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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