ChemSpider 2D Image | Dimethyl 1-cyclopropyl-4-(2,4-dimethoxyphenyl)-1,4-dihydro-3,5-pyridinedicarboxylate | C20H23NO6

Dimethyl 1-cyclopropyl-4-(2,4-dimethoxyphenyl)-1,4-dihydro-3,5-pyridinedicarboxylate

  • Molecular FormulaC20H23NO6
  • Average mass373.400 Da
  • Monoisotopic mass373.152527 Da
  • ChemSpider ID1621637

More details:

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

1-Cyclopropyl-4-(2,4-diméthoxyphényl)-1,4-dihydro-3,5-pyridinedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
3,5-Pyridinedicarboxylic acid, 1-cyclopropyl-4-(2,4-dimethoxyphenyl)-1,4-dihydro-, dimethyl ester [ACD/Index Name]
Dimethyl 1-cyclopropyl-4-(2,4-dimethoxyphenyl)-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Dimethyl-1-cyclopropyl-4-(2,4-dimethoxyphenyl)-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
1-Cyclopropyl-4-(2,4-dimethoxy-phenyl)-1,4-dihydro-pyridine-3,5-dicarboxylic acid dimethyl ester
dimethyl 1-cyclopropyl-4-(2,4-dimethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
methyl 4-(2,4-dimethoxyphenyl)-1-cyclopropyl-5-(methoxycarbonyl)-1,4-dihydropyridine-3-carboxylate

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

A2848/0120219 [DBID]
BAS 04379764 [DBID]
EU-0013120 [DBID]
ZINC02771951 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 494.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 252.6±28.7 °C
Index of Refraction: 1.576
Molar Refractivity: 97.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.17
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 62.95
ACD/KOC (pH 5.5): 673.38
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 63.49
ACD/KOC (pH 7.4): 679.19
Polar Surface Area: 74 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 294.4±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.59E-008  (Modified Grain method)
    Subcooled liquid VP: 1.5E-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):  4.251
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  175.19 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 :   4.50E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.461E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -11.735  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0314
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2085  (months      )
   Biowin4 (Primary Survey Model) :   3.5646  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6752
   Biowin6 (MITI Non-Linear Model):   0.3882
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5726
 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):  0.0002 Pa (1.5E-006 mm Hg)
  Log Koa (Koawin est  ): 15.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.015 
       Octanol/air (Koa) model:  462 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.351 
       Mackay model           :  0.545 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 307.1348 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.074 Min
   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): 0.448 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  378.7
      Log Koc:  2.578 

 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 = 2.024 (BCF = 105.7)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  4.5E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.514E+010  hours   (1.048E+009 days)
    Half-Life from Model Lake : 2.743E+011  hours   (1.143E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       3.63e-007       0.782        1000       
   Water     9.13            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.869           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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