ChemSpider 2D Image | 2-[(2-Hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)(5-methyl-2-thienyl)methyl]-5,5-dimethyl-1,3-cyclohexanedione | C22H28O4S

2-[(2-Hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)(5-methyl-2-thienyl)methyl]-5,5-dimethyl-1,3-cyclohexanedione

  • Molecular FormulaC22H28O4S
  • Average mass388.520 Da
  • Monoisotopic mass388.170837 Da
  • ChemSpider ID2680810

More details:

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

1,3-Cyclohexanedione, 2-[(2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)(5-methyl-2-thienyl)methyl]-5,5-dimethyl- [ACD/Index Name]
2-[(2-Hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)(5-methyl-2-thienyl)methyl]-5,5-dimethyl-1,3-cyclohexandion [German] [ACD/IUPAC Name]
2-[(2-Hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)(5-methyl-2-thienyl)methyl]-5,5-dimethyl-1,3-cyclohexanedione [ACD/IUPAC Name]
2-[(2-Hydroxy-4,4-diméthyl-6-oxo-1-cyclohexén-1-yl)(5-méthyl-2-thiényl)méthyl]-5,5-diméthyl-1,3-cyclohexanedione [French] [ACD/IUPAC Name]
2-[(2-Hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)(5-methyl-2-thienyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)(5-methylthiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
2-[(2-Hydroxy-4,4-dimethyl-6-oxo-cyclohex-1-enyl)-(5-methyl-thiophen-2-yl)-methyl]-5,5-dimethyl-cyclohexane-1,3-dione
2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-methylthiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
2-[(4,4-dimethyl-2,6-dioxocyclohexyl)(5-methyl-2-thienyl)methyl]-5,5-dimethyl-1,3-cyclohexanedione
314283-37-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12767339 [DBID]
MLS000545674 [DBID]
SMR000163628 [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: 551.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.5±3.0 kJ/mol
    Flash Point: 287.4±30.1 °C
    Index of Refraction: 1.570
    Molar Refractivity: 105.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 2.60
    ACD/BCF (pH 5.5): 26.42
    ACD/KOC (pH 5.5): 148.74
    ACD/LogD (pH 7.4): 0.30
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 100 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 322.9±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.53E-014  (Modified Grain method)
    Subcooled liquid VP: 1.22E-011 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):  0.4076
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4647 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 :   5.76E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.444E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -13.628  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4833
   Biowin2 (Non-Linear Model)     :   0.0064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8592  (months      )
   Biowin4 (Primary Survey Model) :   2.9060  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3470
   Biowin6 (MITI Non-Linear Model):   0.0639
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2782
 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):  1.63E-009 Pa (1.22E-011 mm Hg)
  Log Koa (Koawin est  ): 18.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E+003 
       Octanol/air (Koa) model:  4.35E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.5257 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.901 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1593
      Log Koc:  3.202 

 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 = 2.858 (BCF = 721.9)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  5.76E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.004E+012  hours   (8.348E+010 days)
    Half-Life from Model Lake : 2.186E+013  hours   (9.107E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       0.000272        1.21         1000       
   Water     7.42            1.44e+003    1000       
   Soil      82.9            2.88e+003    1000       
   Sediment  9.67            1.3e+004     0          
     Persistence Time: 3.14e+003 hr

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