ChemSpider 2D Image | Dimethyl 2-(4-(dimethylamino)phenyl)-4-hydroxy-4-methyl-6-oxo-1,3-cyclohexanedicarboxylate | C19H25NO6

Dimethyl 2-(4-(dimethylamino)phenyl)-4-hydroxy-4-methyl-6-oxo-1,3-cyclohexanedicarboxylate

  • Molecular FormulaC19H25NO6
  • Average mass363.405 Da
  • Monoisotopic mass363.168182 Da
  • ChemSpider ID342759

More details:






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

1,3-Cyclohexanedicarboxylic acid, 2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxo-, dimethyl ester [ACD/Index Name]
2-[4-(Diméthylamino)phényl]-4-hydroxy-4-méthyl-6-oxo-1,3-cyclohexanedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 2-(4-(dimethylamino)phenyl)-4-hydroxy-4-methyl-6-oxo-1,3-cyclohexanedicarboxylate
Dimethyl 2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxo-1,3-cyclohexanedicarboxylate [ACD/IUPAC Name]
Dimethyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxo-1,3-cyclohexandicarboxylat [German] [ACD/IUPAC Name]
dimethyl 2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

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

AIDS148120 [DBID]
AIDS-148120 [DBID]
AQ-149/11652806 [DBID]
EU-0082233 [DBID]
NCI60_028404 [DBID]
NSC679444 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 512.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 263.9±30.1 °C
Index of Refraction: 1.553
Molar Refractivity: 94.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 9.59
ACD/KOC (pH 5.5): 153.41
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.25
ACD/KOC (pH 7.4): 243.91
Polar Surface Area: 93 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 295.8±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) =  0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.49E-010  (Modified Grain method)
    Subcooled liquid VP: 1.2E-008 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):  1093
       log Kow used: 0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56466 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.964E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (KowWin est)
  Log Kaw used:  -15.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5952
   Biowin2 (Non-Linear Model)     :   0.8989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1122  (months      )
   Biowin4 (Primary Survey Model) :   3.2491  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4888
   Biowin6 (MITI Non-Linear Model):   0.1344
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5232
 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):  1.6E-006 Pa (1.2E-008 mm Hg)
  Log Koa (Koawin est  ): 15.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87 
       Octanol/air (Koa) model:  2.05E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.9554 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.586 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.453E-005  L/mol-sec
  Kb Half-Life at pH 8:     636.074  years  
  Kb Half-Life at pH 7:    6360.744  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.166E+013  hours   (2.569E+012 days)
    Half-Life from Model Lake : 6.727E+014  hours   (2.803E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.71e-008       1.17         1000       
   Water     45.4            1.44e+003    1000       
   Soil      54.5            2.88e+003    1000       
   Sediment  0.0937          1.3e+004     0          
     Persistence Time: 1.24e+003 hr




                    

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