ChemSpider 2D Image | 1,5-Diphenyl-1,4-pentadiyn-3-one | C17H10O

1,5-Diphenyl-1,4-pentadiyn-3-one

  • Molecular FormulaC17H10O
  • Average mass230.261 Da
  • Monoisotopic mass230.073166 Da
  • ChemSpider ID134076

More details:

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

1,4-Pentadiyn-3-one, 1,5-diphenyl- [ACD/Index Name]
1,5-Diphenyl-1,4-pentadiin-3-on [German] [ACD/IUPAC Name]
1,5-Diphenyl-1,4-pentadiyn-3-one [ACD/IUPAC Name]
1,5-Diphényl-1,4-pentadiyn-3-one [French] [ACD/IUPAC Name]
1,5-Diphenylpenta-1,4-diyn-3-one
15814-30-9 [RN]
1,4-PENTADIYN-3-ONE,1,5-DIPHENYL-
4-07-00-01817 [Beilstein]
Bis(phenylethynyl)ketone
Phenyl ethynyl ketone

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

BRN 2052821 [DBID]
EU-0034961 [DBID]
ZINC03184478 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 376.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.4±3.0 kJ/mol
Flash Point: 161.4±18.3 °C
Index of Refraction: 1.642
Molar Refractivity: 70.8±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.02
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 2588.75
ACD/KOC (pH 5.5): 9653.52
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2588.75
ACD/KOC (pH 7.4): 9653.52
Polar Surface Area: 17 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 56.6±5.0 dyne/cm
Molar Volume: 196.0±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-006  (Modified Grain method)
    Subcooled liquid VP: 4.88E-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):  140.8
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.527 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.24E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.284E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -6.423  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.153
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9009
   Biowin2 (Non-Linear Model)     :   0.9471
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7118  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5031  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2270
   Biowin6 (MITI Non-Linear Model):   0.1104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0737
 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):  0.00651 Pa (4.88E-005 mm Hg)
  Log Koa (Koawin est  ): 9.153
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000461 
       Octanol/air (Koa) model:  0.000349 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0164 
       Mackay model           :  0.0356 
       Octanol/air (Koa) model:  0.0272 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.9400 E-12 cm3/molecule-sec
      Half-Life =     0.511 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.130 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.072000 E-17 cm3/molecule-sec
      Half-Life =    15.917 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.026 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.196E+004
      Log Koc:  4.078 

 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 = 1.404 (BCF = 25.33)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  9.24E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.615E+004  hours   (4006 days)
    Half-Life from Model Lake : 1.049E+006  hours   (4.371E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       0.0643          11.9         1000       
   Water     15.1            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  0.193           8.1e+003     0          
     Persistence Time: 1.57e+003 hr

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