ChemSpider 2D Image | Dimethyl 4-(4-methoxyphenyl)-2,6-dimethyl-3,5-pyridinedicarboxylate | C18H19NO5

Dimethyl 4-(4-methoxyphenyl)-2,6-dimethyl-3,5-pyridinedicarboxylate

  • Molecular FormulaC18H19NO5
  • Average mass329.347 Da
  • Monoisotopic mass329.126312 Da
  • ChemSpider ID2021452

More details:

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

3,5-Pyridinedicarboxylic acid, 4-(4-methoxyphenyl)-2,6-dimethyl-, dimethyl ester [ACD/Index Name]
4-(4-Méthoxyphényl)-2,6-diméthyl-3,5-pyridinedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 4-(4-methoxyphenyl)-2,6-dimethyl-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
DIMETHYL 4-(4-METHOXYPHENYL)-2,6-DIMETHYLPYRIDINE-3,5-DICARBOXYLATE
Dimethyl-4-(4-methoxyphenyl)-2,6-dimethyl-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
119789-09-2 [RN]
3,5-DIMETHYL 4-(4-METHOXYPHENYL)-2,6-DIMETHYLPYRIDINE-3,5-DICARBOXYLATE
3,5-Pyridinedicarboxylicacid, 4-(4-methoxyphenyl)-2,6-dimethyl-, 3,5-dimethyl ester
DImethyl-4-(4-METHOXYPHENYL)-2,6-DIMETHYLPYRIDINE-3,5-DICARBOXYLATE
DIMETHYL4-(4-METHOXYPHENYL)-2,6-DIMETHYLPYRIDINE-3,5-DICARBOXYLATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_007522 [DBID]
ZINC00108152 [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: 425.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 211.3±28.7 °C
Index of Refraction: 1.546
Molar Refractivity: 88.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 119.24
ACD/KOC (pH 5.5): 1064.88
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 119.83
ACD/KOC (pH 7.4): 1070.15
Polar Surface Area: 75 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 280.3±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-007  (Modified Grain method)
    Subcooled liquid VP: 2.86E-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):  10
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  364.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-012  atm-m3/mole
   Group Method:   8.48E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.891E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -10.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.589
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0258
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3298  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7518  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6985
   Biowin6 (MITI Non-Linear Model):   0.4815
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6349
 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):  0.000381 Pa (2.86E-006 mm Hg)
  Log Koa (Koawin est  ): 13.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00787 
       Octanol/air (Koa) model:  9.53 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.221 
       Mackay model           :  0.386 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.3514 E-12 cm3/molecule-sec
      Half-Life =     0.616 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.397 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.304 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2783
      Log Koc:  3.444 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.995E-002  L/mol-sec
  Kb Half-Life at pH 8:     100.335  days   
  Kb Half-Life at pH 7:       2.747  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.929 (BCF = 84.94)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.253E+008  hours   (5.221E+006 days)
    Half-Life from Model Lake : 1.367E+009  hours   (5.695E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       8.46e-005       14.8         1000       
   Water     11.8            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.689           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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