ChemSpider 2D Image | Dimethyl 4-(4-acetoxy-3-ethoxyphenyl)-1,2,6-trimethyl-1,4-dihydro-3,5-pyridinedicarboxylate | C22H27NO7

Dimethyl 4-(4-acetoxy-3-ethoxyphenyl)-1,2,6-trimethyl-1,4-dihydro-3,5-pyridinedicarboxylate

  • Molecular FormulaC22H27NO7
  • Average mass417.452 Da
  • Monoisotopic mass417.178741 Da
  • ChemSpider ID1145024

More details:

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

3,5-Pyridinedicarboxylic acid, 4-[4-(acetyloxy)-3-ethoxyphenyl]-1,4-dihydro-1,2,6-trimethyl-, dimethyl ester [ACD/Index Name]
4-(4-Acétoxy-3-éthoxyphényl)-1,2,6-triméthyl-1,4-dihydro-3,5-pyridinedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 4-(4-acetoxy-3-ethoxyphenyl)-1,2,6-trimethyl-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Dimethyl 4-(4-acetoxy-3-ethoxyphenyl)-1,2,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Dimethyl-4-(4-acetoxy-3-ethoxyphenyl)-1,2,6-trimethyl-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
4-(4-Acetoxy-3-ethoxy-phenyl)-1,2,6-trimethyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid dimethyl ester
DIMETHYL 4-(4-ACETYLOXY-3-ETHOXYPHENYL)-1,2,6-TRIMETHYL-4H-PYRIDINE-3,5-DICARBOXYLATE
dimethyl 4-[4-(acetyloxy)-3-ethoxyphenyl]-1,2,6-trimethyl-1,4-dihydro-3,5-pyridinedicarboxylate
dimethyl 4-[4-(acetyloxy)-3-ethoxyphenyl]-1,2,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate

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

BIM-0004211.P001 [DBID]
CBMicro_004335 [DBID]
EU-0071808 [DBID]
ZINC01214101 [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: 497.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 254.8±28.7 °C
Index of Refraction: 1.528
Molar Refractivity: 108.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 176.49
ACD/KOC (pH 5.5): 1410.49
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 177.10
ACD/KOC (pH 7.4): 1415.39
Polar Surface Area: 91 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 353.6±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.6E-009  (Modified Grain method)
    Subcooled liquid VP: 2.24E-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):  1.246
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  228.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.469E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -11.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0527
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3095  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6529  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6790
   Biowin6 (MITI Non-Linear Model):   0.3738
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4439
 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):  2.99E-005 Pa (2.24E-007 mm Hg)
  Log Koa (Koawin est  ): 15.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.1 
       Octanol/air (Koa) model:  1.08E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.784 
       Mackay model           :  0.889 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.8007 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.803 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.043749 E-17 cm3/molecule-sec
      Half-Life =     0.054 Days (at 7E11 mol/cm3)
      Half-Life =      1.307 Hrs
   Fraction sorbed to airborne particulates (phi): 0.837 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.65E+004
      Log Koc:  4.217 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.521E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.414  days   
  Kb Half-Life at pH 7:      94.139  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.259 (BCF = 181.6)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.84E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.115E+010  hours   (1.298E+009 days)
    Half-Life from Model Lake : 3.398E+011  hours   (1.416E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       1.63e-006       0.721        1000       
   Water     11.1            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.81            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

Click to predict properties on the Chemicalize site


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