ChemSpider 2D Image | 2-[(2-Hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)(2-hydroxy-5-nitrophenyl)methyl]-5,5-dimethyl-1,3-cyclohexanedione | C23H27NO7

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

  • Molecular FormulaC23H27NO7
  • Average mass429.463 Da
  • Monoisotopic mass429.178741 Da
  • ChemSpider ID2365594

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)(2-hydroxy-5-nitrophenyl)methyl]-5,5-dimethyl- [ACD/Index Name]
2-[(2-Hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)(2-hydroxy-5-nitrophenyl)methyl]-5,5-dimethyl-1,3-cyclohexandion [German] [ACD/IUPAC Name]
2-[(2-Hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)(2-hydroxy-5-nitrophenyl)methyl]-5,5-dimethyl-1,3-cyclohexanedione [ACD/IUPAC Name]
2-[(2-Hydroxy-4,4-diméthyl-6-oxo-1-cyclohexén-1-yl)(2-hydroxy-5-nitrophényl)méthyl]-5,5-diméthyl-1,3-cyclohexanedione [French] [ACD/IUPAC Name]
2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)(2-hydroxy-5-nitrophenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
2-[(2-Hydroxy-4,4-dimethyl-6-oxo-cyclohex-1-enyl)-(2-hydroxy-5-nitro-phenyl)-methyl]-5,5-dimethyl-cyclohexane-1,3-dione
2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-hydroxy-5-nitrophenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
2-[(6-hydroxy-4,4-dimethyl-2-oxocyclohex-1(6)-enyl)(2-hydroxy-5-nitrophenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
306324-89-0 [RN]
MFCD00588611

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

BAS 00548988 [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: 633.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.4±3.0 kJ/mol
    Flash Point: 244.7±20.0 °C
    Index of Refraction: 1.594
    Molar Refractivity: 111.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.54
    ACD/LogD (pH 5.5): 1.55
    ACD/BCF (pH 5.5): 3.32
    ACD/KOC (pH 5.5): 25.39
    ACD/LogD (pH 7.4): -1.28
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 137 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 56.9±3.0 dyne/cm
    Molar Volume: 327.4±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-016  (Modified Grain method)
    Subcooled liquid VP: 6.27E-014 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):  2.099
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.848 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.958E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -19.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.962
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2199
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7303  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8468  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0686
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1352
 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):  8.36E-012 Pa (6.27E-014 mm Hg)
  Log Koa (Koawin est  ): 23.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59E+005 
       Octanol/air (Koa) model:  2.25E+011 
   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 = 117.6034 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.091 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
   Reaction With Nitrate Radicals May Be Important!
   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    :  3458
      Log Koc:  3.539 

 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 = 2.510 (BCF = 323.7)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.072E+018  hours   (1.28E+017 days)
    Half-Life from Model Lake : 3.351E+019  hours   (1.396E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       1.7e-008        1.38         1000       
   Water     3.89            4.32e+003    1000       
   Soil      93.5            8.64e+003    1000       
   Sediment  2.6             3.89e+004    0          
     Persistence Time: 8.26e+003 hr

    Click to predict properties on the Chemicalize site


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