ChemSpider 2D Image | 6-Acetyl-5-phenyl-3-(2-thienyl)-2-cyclohexenone | C18H16O2S

6-Acetyl-5-phenyl-3-(2-thienyl)-2-cyclohexenone

  • Molecular FormulaC18H16O2S
  • Average mass296.383 Da
  • Monoisotopic mass296.087097 Da
  • ChemSpider ID2118981

More details:

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

2-Cyclohexen-1-one, 6-acetyl-5-phenyl-3-(2-thienyl)- [ACD/Index Name]
6-Acetyl-5-phenyl-3-(2-thienyl)-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
6-Acetyl-5-phenyl-3-(2-thienyl)-2-cyclohexen-1-one [ACD/IUPAC Name]
6-Acétyl-5-phényl-3-(2-thiényl)-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
6-Acetyl-5-phenyl-3-(2-thienyl)-2-cyclohexenone
6-Acetyl-5-phenyl-3-(2-thienyl)cyclohex-2-en-1-one
6-Acetyl-5-phenyl-3-thiophen-2-yl-cyclohex-2-enone
T5SJ B- CL6V BUTJ ER& FV1 [WLN]
126965-35-3 [RN]
2-Acetyl-5-(thiophen-2-yl)-1,6-dihydro[1,1'-biphenyl]-3(2H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00127550 [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: 449.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.9±3.0 kJ/mol
    Flash Point: 225.9±28.7 °C
    Index of Refraction: 1.606
    Molar Refractivity: 83.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.78
    ACD/LogD (pH 5.5): 3.70
    ACD/BCF (pH 5.5): 382.60
    ACD/KOC (pH 5.5): 2456.18
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 365.98
    ACD/KOC (pH 7.4): 2349.47
    Polar Surface Area: 62 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 48.9±3.0 dyne/cm
    Molar Volume: 243.3±3.0 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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.46E-008  (Modified Grain method)
    Subcooled liquid VP: 1.83E-006 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):  1.428
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5623 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.764E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -8.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.517
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8029
   Biowin2 (Non-Linear Model)     :   0.5671
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4464  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3120  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1606
   Biowin6 (MITI Non-Linear Model):   0.0481
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8080
 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):  0.000244 Pa (1.83E-006 mm Hg)
  Log Koa (Koawin est  ): 13.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0123 
       Octanol/air (Koa) model:  8.07 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.308 
       Mackay model           :  0.496 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.6949 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.238 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.402 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3410
      Log Koc:  3.533 

 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 = 2.866 (BCF = 735.3)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.18E+007  hours   (1.325E+006 days)
    Half-Life from Model Lake : 3.469E+008  hours   (1.445E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       0.000329        1.11         1000       
   Water     9.67            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  9.74            8.1e+003     0          
     Persistence Time: 2.03e+003 hr

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