ChemSpider 2D Image | ethyl 4-(4,4-dimethyl-2,6-dioxopiperidino)benzoate | C16H19NO4

ethyl 4-(4,4-dimethyl-2,6-dioxopiperidino)benzoate

  • Molecular FormulaC16H19NO4
  • Average mass289.326 Da
  • Monoisotopic mass289.131409 Da
  • ChemSpider ID2104375

More details:






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

4-(4,4-Diméthyl-2,6-dioxo-1-pipéridinyl)benzoate d'éthyle [French] [ACD/IUPAC Name]
4-(4,4-Dimethyl-2,6-dioxo-piperidin; -1-yl)-benzoic acid ethyl ester
Benzoic acid, 4-(4,4-dimethyl-2,6-dioxo-1-piperidinyl)-, ethyl ester [ACD/Index Name]
Ethyl 4-(4,4-dimethyl-2,6-dioxo-1-piperidinyl)benzoate [ACD/IUPAC Name]
Ethyl 4-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)benzoate
ethyl 4-(4,4-dimethyl-2,6-dioxopiperidino)benzoate
Ethyl-4-(4,4-dimethyl-2,6-dioxo-1-piperidinyl)benzoat [German] [ACD/IUPAC Name]
-1-yl)-benzoic acid ethyl ester
279692-23-8 [RN]
'279692-23-8
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC04371658 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-11312]
    • Safety:

      20/21/22 Novochemy [NC-11312]
      20/21/36/37/39 Novochemy [NC-11312]
      GHS07; GHS09 Novochemy [NC-11312]
      H332; H403 Novochemy [NC-11312]
      IRRITANT Matrix Scientific 046521
      Irritant SynQuest 4H29-1-96
      P332+P313; P305+P351+P338 Novochemy [NC-11312]
      Warning Novochemy [NC-11312]
      Xn Novochemy [NC-11312]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 488.7±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.5±3.0 kJ/mol
Flash Point: 249.4±24.0 °C
Index of Refraction: 1.535
Molar Refractivity: 77.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 12.45
ACD/KOC (pH 5.5): 211.62
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 12.45
ACD/KOC (pH 7.4): 211.62
Polar Surface Area: 64 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 247.5±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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-009  (Modified Grain method)
    Subcooled liquid VP: 1.32E-007 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):  965.5
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  109.05 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.413E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -6.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6001
   Biowin2 (Non-Linear Model)     :   0.7784
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4879  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5058  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3857
   Biowin6 (MITI Non-Linear Model):   0.1765
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1608
 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):  1.76E-005 Pa (1.32E-007 mm Hg)
  Log Koa (Koawin est  ): 8.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.17 
       Octanol/air (Koa) model:  5.4E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.86 
       Mackay model           :  0.932 
       Octanol/air (Koa) model:  0.0043 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.7333 E-12 cm3/molecule-sec
      Half-Life =     1.383 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.597 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.896 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  139.9
      Log Koc:  2.146 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.327E-001  L/mol-sec
  Kb Half-Life at pH 8:      60.434  days   
  Kb Half-Life at pH 7:       1.655  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.352 (BCF = 2.247)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.816E+005  hours   (1.59E+004 days)
    Half-Life from Model Lake : 4.163E+006  hours   (1.734E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.209           33.2         1000       
   Water     36.2            900          1000       
   Soil      63.5            1.8e+003     1000       
   Sediment  0.0858          8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

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