ChemSpider 2D Image | 2-[(2-Hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)(3-pyridinyl)methyl]-5,5-dimethyl-1,3-cyclohexanedione | C22H27NO4

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

  • Molecular FormulaC22H27NO4
  • Average mass369.454 Da
  • Monoisotopic mass369.194000 Da
  • ChemSpider ID565423

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)-3-pyridinylmethyl]-5,5-dimethyl- [ACD/Index Name]
2-[(2-Hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)(3-pyridinyl)methyl]-5,5-dimethyl-1,3-cyclohexandion [German] [ACD/IUPAC Name]
2-[(2-Hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)(3-pyridinyl)methyl]-5,5-dimethyl-1,3-cyclohexanedione [ACD/IUPAC Name]
2-[(2-Hydroxy-4,4-diméthyl-6-oxo-1-cyclohexén-1-yl)(3-pyridinyl)méthyl]-5,5-diméthyl-1,3-cyclohexanedione [French] [ACD/IUPAC Name]
2-[(2-Hydroxy-4,4-dimethyl-6-oxo-cyclohex-1-enyl)-pyridin-3-yl-methyl]-5,5-dimethyl-cyclohexane-1,3-dione
2-((2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)(pyridin-3-yl)methyl)-5,5-dimethylcyclohexane-1,3-dione
2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)(pyridin-3-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-pyridin-3-ylmethyl]-5,5-dimethylcyclohexane-1,3-dione
307338-73-4 [RN]
c22h27no4
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00632512 [DBID]
EU-0078289 [DBID]
MLS000070496 [DBID]
SMR000009318 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 558.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.5±3.0 kJ/mol
Flash Point: 291.8±30.1 °C
Index of Refraction: 1.563
Molar Refractivity: 100.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.89
ACD/LogD (pH 7.4): -1.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 84 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 310.3±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-013  (Modified Grain method)
    Subcooled liquid VP: 2.85E-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):  227
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  341.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.369E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -16.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.358
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2831
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7620  (months      )
   Biowin4 (Primary Survey Model) :   2.9833  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3452
   Biowin6 (MITI Non-Linear Model):   0.0653
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4562
 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):  3.8E-009 Pa (2.85E-011 mm Hg)
  Log Koa (Koawin est  ): 19.358
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  789 
       Octanol/air (Koa) model:  5.6E+006 
   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 = 113.3288 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.133 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    :  1814
      Log Koc:  3.259 

 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 = 1.660 (BCF = 45.75)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.932E+014  hours   (3.721E+013 days)
    Half-Life from Model Lake : 9.744E+015  hours   (4.06E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       2.94e-007       1.41         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.308           1.3e+004     0          
     Persistence Time: 2.71e+003 hr




                    

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