ChemSpider 2D Image | 2-[[4-(dimethylamino)phenyl](2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)methyl]-5,5-dimethyl-1,3-cyclohexanedione | C25H33NO4

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

  • Molecular FormulaC25H33NO4
  • Average mass411.534 Da
  • Monoisotopic mass411.240967 Da
  • ChemSpider ID485339

More details:

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

1,3-Cyclohexanedione, 2-[[4-(dimethylamino)phenyl](2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)methyl]-5,5-dimethyl- [ACD/Index Name]
2-[[4-(dimethylamino)phenyl](2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)methyl]-5,5-dimethyl-1,3-cyclohexanedione
2-[4-(Dimethylamino)-α-(2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)benzyl]-5,5-dimethyl-1,3-cyclohexanedione
2-{[4-(Dimethylamino)phenyl](2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)methyl}-5,5-dimethyl-1,3-cyclohexandion [German] [ACD/IUPAC Name]
2-{[4-(Dimethylamino)phenyl](2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)methyl}-5,5-dimethyl-1,3-cyclohexanedione [ACD/IUPAC Name]
2-{[4-(Diméthylamino)phényl](2-hydroxy-4,4-diméthyl-6-oxo-1-cyclohexén-1-yl)méthyl}-5,5-diméthyl-1,3-cyclohexanedione [French] [ACD/IUPAC Name]
2-[(4-Dimethylamino-phenyl)-(2-hydroxy-4,4-dimethyl-6-oxo-cyclohex-1-enyl)-methyl]-5,5-dimethyl-cyclohexane-1,3-dione
2-[[4-(dimethylamino)phenyl](2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
2-[[4-(dimethylamino)phenyl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
2-{[4-(dimethylamino)phenyl](2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)methyl}-5,5-dimethylcyclohexane-1,3-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv1_020056 [DBID]
EU-0002549 [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: 585.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.9±3.0 kJ/mol
Flash Point: 307.6±30.1 °C
Index of Refraction: 1.573
Molar Refractivity: 117.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 25.30
ACD/KOC (pH 5.5): 159.35
ACD/LogD (pH 7.4): 0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 355.1±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-014  (Modified Grain method)
    Subcooled liquid VP: 3.59E-012 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):  0.4264
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5837 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 :   1.53E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.248E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -15.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2124
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6283  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6534  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1695
   Biowin6 (MITI Non-Linear Model):   0.0145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3313
 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):  4.79E-010 Pa (3.59E-012 mm Hg)
  Log Koa (Koawin est  ): 19.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.27E+003 
       Octanol/air (Koa) model:  1.06E+007 
   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 = 314.9806 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.449 Min
   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    :  844.9
      Log Koc:  2.927 

 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 = 2.712 (BCF = 515.5)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.763E+013  hours   (3.235E+012 days)
    Half-Life from Model Lake : 8.469E+014  hours   (3.529E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       9.62e-006       0.669        1000       
   Water     3.65            4.32e+003    1000       
   Soil      91.7            8.64e+003    1000       
   Sediment  4.69            3.89e+004    0          
     Persistence Time: 8.49e+003 hr

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