ChemSpider 2D Image | 3,5-dimethyl 1,2,6-trimethyl-4-(4-propoxyphenyl)-4H-pyridine-3,5-dicarboxylate | C21H27NO5

3,5-dimethyl 1,2,6-trimethyl-4-(4-propoxyphenyl)-4H-pyridine-3,5-dicarboxylate

  • Molecular FormulaC21H27NO5
  • Average mass373.443 Da
  • Monoisotopic mass373.188934 Da
  • ChemSpider ID1622556

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

1,2,6-Triméthyl-4-(4-propoxyphényl)-1,4-dihydro-3,5-pyridinedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
3,5-dimethyl 1,2,6-trimethyl-4-(4-propoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
3,5-dimethyl 1,2,6-trimethyl-4-(4-propoxyphenyl)-4H-pyridine-3,5-dicarboxylate
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-1,2,6-trimethyl-4-(4-propoxyphenyl)-, dimethyl ester [ACD/Index Name]
Dimethyl 1,2,6-trimethyl-4-(4-propoxyphenyl)-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Dimethyl-1,2,6-trimethyl-4-(4-propoxyphenyl)-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
1,2,6-Trimethyl-4-(4-propoxy-phenyl)-1,4-dihydro-pyridine-3,5-dicarboxylic acid dimethyl ester
312598-60-0 [RN]
6046-62-4 [RN]
dimethyl 1,2,6-trimethyl-4-(4-propoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0042203.P001 [DBID]
CBMicro_042036 [DBID]
EU-0004854 [DBID]
ZINC02784447 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 478.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.2±3.0 kJ/mol
    Flash Point: 243.0±28.7 °C
    Index of Refraction: 1.527
    Molar Refractivity: 102.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.25
    ACD/LogD (pH 5.5): 3.97
    ACD/BCF (pH 5.5): 614.48
    ACD/KOC (pH 5.5): 3442.95
    ACD/LogD (pH 7.4): 3.97
    ACD/BCF (pH 7.4): 617.86
    ACD/KOC (pH 7.4): 3461.87
    Polar Surface Area: 65 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 38.7±3.0 dyne/cm
    Molar Volume: 332.5±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.65E-008  (Modified Grain method)
    Subcooled liquid VP: 1.93E-006 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):  0.4016
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.879 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.24E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.058E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -9.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.501
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8994
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2665  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4874  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5234
   Biowin6 (MITI Non-Linear Model):   0.2384
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6056
 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):  0.000257 Pa (1.93E-006 mm Hg)
  Log Koa (Koawin est  ): 14.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0117 
       Octanol/air (Koa) model:  77.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.296 
       Mackay model           :  0.483 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.4334 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.842 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): 0.389 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3341
      Log Koc:  3.524 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.138E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.307  years  
  Kb Half-Life at pH 7:      53.072  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.948 (BCF = 886.7)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.24E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.668E+008  hours   (1.112E+007 days)
    Half-Life from Model Lake : 2.911E+009  hours   (1.213E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       4.21e-005       0.736        1000       
   Water     9.26            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  11.9            8.1e+003     0          
     Persistence Time: 2.08e+003 hr

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