ChemSpider 2D Image | 3-Hydroxy-5-(2-thienyl)-2-cyclohexen-1-one | C10H10O2S

3-Hydroxy-5-(2-thienyl)-2-cyclohexen-1-one

  • Molecular FormulaC10H10O2S
  • Average mass194.250 Da
  • Monoisotopic mass194.040146 Da
  • ChemSpider ID572774

More details:

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

2-Cyclohexen-1-one, 3-hydroxy-5-(2-thienyl)- [ACD/Index Name]
3-Hydroxy-5-(2-thienyl)-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
3-Hydroxy-5-(2-thienyl)-2-cyclohexen-1-one [ACD/IUPAC Name]
3-Hydroxy-5-(2-thiényl)-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
3-Hydroxy-5-(2-thienyl)cyclohex-2-en-1-one
??? 2-cyclohexen-1-one, 3-hydroxy-5-(2-thienyl)-
23994-65-2 [RN]
354538-62-8 [RN]
3-hydroxy-5-(thiophen-2-yl)cyclohex-2-en-1-one
3-hydroxy-5-thiophen-2-ylcyclohex-2-en-1-one
More...

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

AK-968/15360985 [DBID]
EU-0006776 [DBID]
MLS000027436 [DBID]
SMR000036486 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 341.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.8±3.0 kJ/mol
    Flash Point: 160.3±27.9 °C
    Index of Refraction: 1.634
    Molar Refractivity: 51.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.56
    ACD/LogD (pH 5.5): 0.81
    ACD/BCF (pH 5.5): 1.53
    ACD/KOC (pH 5.5): 27.25
    ACD/LogD (pH 7.4): -0.96
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 66 Å2
    Polarizability: 20.5±0.5 10-24cm3
    Surface Tension: 60.1±3.0 dyne/cm
    Molar Volume: 144.9±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.75E-007  (Modified Grain method)
    Subcooled liquid VP: 4.5E-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):  1445
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80.666 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.017E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -7.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.674
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8753
   Biowin2 (Non-Linear Model)     :   0.8164
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8325  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6062  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4737
   Biowin6 (MITI Non-Linear Model):   0.4700
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1042
 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):  0.0006 Pa (4.5E-006 mm Hg)
  Log Koa (Koawin est  ): 9.674
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.005 
       Octanol/air (Koa) model:  0.00116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.153 
       Mackay model           :  0.286 
       Octanol/air (Koa) model:  0.0848 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.2762 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.143 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.219 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.2
      Log Koc:  1.182 

 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 = 0.662 (BCF = 4.589)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.675E+006  hours   (1.115E+005 days)
    Half-Life from Model Lake : 2.919E+007  hours   (1.216E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.00709         2.09         1000       
   Water     25.8            360          1000       
   Soil      74.1            720          1000       
   Sediment  0.0734          3.24e+003    0          
     Persistence Time: 670 hr

    Click to predict properties on the Chemicalize site


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