ChemSpider 2D Image | 1-Phenyl-1,4-hexadiyn-3-one | C12H8O

1-Phenyl-1,4-hexadiyn-3-one

  • Molecular FormulaC12H8O
  • Average mass168.191 Da
  • Monoisotopic mass168.057510 Da
  • ChemSpider ID8279068

More details:

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

1,4-Hexadiyn-3-one, 1-phenyl- [ACD/Index Name]
1-Phenyl-1,4-hexadiin-3-on [German] [ACD/IUPAC Name]
1-Phenyl-1,4-hexadiyn-3-one [ACD/IUPAC Name]
1-Phényl-1,4-hexadiyn-3-one [French] [ACD/IUPAC Name]
16272-83-6 [RN]
MFCD24689326

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

Density: 1.1±0.1 g/cm3
Boiling Point: 279.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.8±3.0 kJ/mol
Flash Point: 114.3±17.8 °C
Index of Refraction: 1.579
Molar Refractivity: 50.7±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.27
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 370.48
ACD/KOC (pH 5.5): 2400.65
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 370.48
ACD/KOC (pH 7.4): 2400.65
Polar Surface Area: 17 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 49.3±5.0 dyne/cm
Molar Volume: 152.4±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000697  (Modified Grain method)
    Subcooled liquid VP: 0.00381 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):  3186
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  723.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.842E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -5.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.812
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8024
   Biowin2 (Non-Linear Model)     :   0.8772
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8270  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5877  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3710
   Biowin6 (MITI Non-Linear Model):   0.2939
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1057
 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):  0.508 Pa (0.00381 mm Hg)
  Log Koa (Koawin est  ): 6.812
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.91E-006 
       Octanol/air (Koa) model:  1.59E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000213 
       Mackay model           :  0.000472 
       Octanol/air (Koa) model:  0.000127 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.0560 E-12 cm3/molecule-sec
      Half-Life =     0.533 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.400 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.039000 E-17 cm3/molecule-sec
      Half-Life =    29.385 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000343 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  548.6
      Log Koc:  2.739 

 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 = 0.467 (BCF = 2.929)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6076  hours   (253.2 days)
    Half-Life from Model Lake : 6.639E+004  hours   (2766 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.901           12.6         1000       
   Water     34.8            360          1000       
   Soil      64.2            720          1000       
   Sediment  0.0837          3.24e+003    0          
     Persistence Time: 450 hr

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