ChemSpider 2D Image | Dimethyl 1-isopropyl-4-(2-propoxyphenyl)-1,4-dihydro-3,5-pyridinedicarboxylate | C21H27NO5

Dimethyl 1-isopropyl-4-(2-propoxyphenyl)-1,4-dihydro-3,5-pyridinedicarboxylate

  • Molecular FormulaC21H27NO5
  • Average mass373.443 Da
  • Monoisotopic mass373.188934 Da
  • ChemSpider ID1660797

More details:

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

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

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

MLS000051262 [DBID]
SMR000079269 [DBID]
ZINC02868397 [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: 470.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 238.4±28.7 °C
Index of Refraction: 1.533
Molar Refractivity: 102.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 427.00
ACD/KOC (pH 5.5): 2648.85
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 431.83
ACD/KOC (pH 7.4): 2678.80
Polar Surface Area: 65 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 328.6±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-007  (Modified Grain method)
    Subcooled liquid VP: 2.56E-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):  0.5788
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.812 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 :   3.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.282E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -9.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.456
      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)    :   0.4847
   Biowin6 (MITI Non-Linear Model):   0.2273
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8389
 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):  0.000341 Pa (2.56E-006 mm Hg)
  Log Koa (Koawin est  ): 14.456
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00879 
       Octanol/air (Koa) model:  70.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.241 
       Mackay model           :  0.413 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.5712 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.804 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): 0.327 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7403
      Log Koc:  3.869 

 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 = 2.805 (BCF = 637.8)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.722E+008  hours   (1.551E+007 days)
    Half-Life from Model Lake :  4.06E+009  hours   (1.692E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       2.85e-005       1.42         1000       
   Water     9.87            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  8.3             8.1e+003     0          
     Persistence Time: 2.01e+003 hr

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