ChemSpider 2D Image | MFCD00357525 | C21H27NO6

MFCD00357525

  • Molecular FormulaC21H27NO6
  • Average mass389.442 Da
  • Monoisotopic mass389.183838 Da
  • ChemSpider ID286314

More details:

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

3,5-Pyridinedicarboxylic acid, 4-(3,4-dimethoxyphenyl)-1,4-dihydro-2,6-dimethyl-, diethyl ester [ACD/Index Name]
4-(3,4-Diméthoxyphényl)-2,6-diméthyl-1,4-dihydro-3,5-pyridinedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
diethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Diethyl-4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
MFCD00357525
10354-32-2 [RN]
3,5-diethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
3,5-PYRIDINEDICARBOXYLICACID, 4-(3,4-DIMETHOXYPHENYL)-1,4-DIHYDRO-2,6-DIMETHYL-, 3,5-DIETHYL ESTER
4-(3,4-DIMETHOXY-PH)-2,6-DI-ME-1,4-2H-PYRIDINE-3,5-DICARBOXYLIC ACID DI-ET ESTER
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0949/0044444 [DBID]
BAS 00873822 [DBID]
NSC282463 [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: 499.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 256.0±28.7 °C
Index of Refraction: 1.521
Molar Refractivity: 104.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 284.11
ACD/KOC (pH 5.5): 1983.35
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 285.06
ACD/KOC (pH 7.4): 1989.94
Polar Surface Area: 83 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 341.5±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-008  (Modified Grain method)
    Subcooled liquid VP: 3.74E-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):  54.23
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80.68 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 :   1.14E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.827E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -11.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3828
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4523  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8728  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7809
   Biowin6 (MITI Non-Linear Model):   0.5335
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9200
 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):  4.99E-005 Pa (3.74E-007 mm Hg)
  Log Koa (Koawin est  ): 14.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0602 
       Octanol/air (Koa) model:  108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.685 
       Mackay model           :  0.828 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.5252 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.800 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): 0.756 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1915
      Log Koc:  3.282 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.909E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.619  years  
  Kb Half-Life at pH 7:      56.190  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.847 (BCF = 70.33)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.014E+010  hours   (4.223E+008 days)
    Half-Life from Model Lake : 1.106E+011  hours   (4.607E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       3.28e-006       0.719        1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.554           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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