ChemSpider 2D Image | Dimethyl 1-isopropyl-4-(3-methoxyphenyl)-1,4-dihydro-3,5-pyridinedicarboxylate | C19H23NO5

Dimethyl 1-isopropyl-4-(3-methoxyphenyl)-1,4-dihydro-3,5-pyridinedicarboxylate

  • Molecular FormulaC19H23NO5
  • Average mass345.390 Da
  • Monoisotopic mass345.157623 Da
  • ChemSpider ID678146

More details:

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

1-Isopropyl-4-(3-méthoxyphényl)-1,4-dihydro-3,5-pyridinedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-4-(3-methoxyphenyl)-1-(1-methylethyl)-, dimethyl ester [ACD/Index Name]
Dimethyl 1-isopropyl-4-(3-methoxyphenyl)-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Dimethyl 1-isopropyl-4-(3-methoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Dimethyl-1-isopropyl-4-(3-methoxyphenyl)-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
cid_775764
dimethyl 4-(3-methoxyphenyl)-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
methyl 5-(methoxycarbonyl)-4-(3-methoxyphenyl)-1-(methylethyl)-1,4-dihydropyridine-3-carboxylate
MFCD03489578

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

BAS 09588415 [DBID]
MLS000114078 [DBID]
SMR000109967 [DBID]
ZINC00264536 [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: 452.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 227.7±28.7 °C
Index of Refraction: 1.540
Molar Refractivity: 92.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 137.40
ACD/KOC (pH 5.5): 1176.44
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 138.95
ACD/KOC (pH 7.4): 1189.71
Polar Surface Area: 65 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 295.6±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.79E-007  (Modified Grain method)
    Subcooled liquid VP: 9.42E-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):  5.911
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  359.88 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 :   1.73E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.758E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -10.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.720
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9128
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3285  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5279  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4693
   Biowin6 (MITI Non-Linear Model):   0.2188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8909
 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):  0.00126 Pa (9.42E-006 mm Hg)
  Log Koa (Koawin est  ): 13.720
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00239 
       Octanol/air (Koa) model:  12.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0794 
       Mackay model           :  0.16 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.0970 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.733 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 0.12 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2132
      Log Koc:  3.329 

 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 = 2.048 (BCF = 111.8)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.29E+008  hours   (2.621E+007 days)
    Half-Life from Model Lake : 6.861E+009  hours   (2.859E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       1.4e-005        1.31         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.984           8.1e+003     0          
     Persistence Time: 1.85e+003 hr

Click to predict properties on the Chemicalize site


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