ChemSpider 2D Image | 3-Acetylphenylacetylene | C10H8O

3-Acetylphenylacetylene

  • Molecular FormulaC10H8O
  • Average mass144.170 Da
  • Monoisotopic mass144.057510 Da
  • ChemSpider ID11635725

More details:

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

1-(3-Ethinylphenyl)ethanon [German] [ACD/IUPAC Name]
1-(3-Ethynylphenyl)ethanone [ACD/IUPAC Name]
1-(3-Éthynylphényl)éthanone [French] [ACD/IUPAC Name]
139697-98-6 [RN]
3-Acetylphenylacetylene
Ethanone, 1-(3-ethynylphenyl)- [ACD/Index Name]
[139697-98-6] [RN]
1-(3-Ethynylphenyl)ethan-1-one
1-(3-Ethynylphenyl)-ethanone
1-(3-Ethynyl-phenyl)-ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 249.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.7±3.0 kJ/mol
Flash Point: 100.9±17.6 °C
Index of Refraction: 1.541
Molar Refractivity: 43.2±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.31
ACD/KOC (pH 5.5): 256.71
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.31
ACD/KOC (pH 7.4): 256.71
Polar Surface Area: 17 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 40.5±5.0 dyne/cm
Molar Volume: 137.4±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  235.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0437  (Modified Grain method)
    Subcooled liquid VP: 0.0567 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):  1771
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1253.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.681E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -4.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.996
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6857
   Biowin2 (Non-Linear Model)     :   0.6244
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8581  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6175  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4342
   Biowin6 (MITI Non-Linear Model):   0.4248
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0171
 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):  7.56 Pa (0.0567 mm Hg)
  Log Koa (Koawin est  ): 5.996
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.97E-007 
       Octanol/air (Koa) model:  2.43E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.43E-005 
       Mackay model           :  3.17E-005 
       Octanol/air (Koa) model:  1.95E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.0318 E-12 cm3/molecule-sec
      Half-Life =     1.332 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.980 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.3E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  144.6
      Log Koc:  2.160 

 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 = -0.046 (BCF = 0.8997)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      328.2  hours   (13.67 days)
    Half-Life from Model Lake :       3681  hours   (153.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.10  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.39            30.7         1000       
   Water     31.8            360          1000       
   Soil      65.7            720          1000       
   Sediment  0.105           3.24e+003    0          
     Persistence Time: 427 hr

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