ChemSpider 2D Image | Diethyl 4-(3-chloro-4-methoxyphenyl)-1-cyclopentyl-1,4-dihydro-3,5-pyridinedicarboxylate | C23H28ClNO5

Diethyl 4-(3-chloro-4-methoxyphenyl)-1-cyclopentyl-1,4-dihydro-3,5-pyridinedicarboxylate

  • Molecular FormulaC23H28ClNO5
  • Average mass433.925 Da
  • Monoisotopic mass433.165588 Da
  • ChemSpider ID1054571

More details:

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

3,5-Pyridinedicarboxylic acid, 4-(3-chloro-4-methoxyphenyl)-1-cyclopentyl-1,4-dihydro-, diethyl ester [ACD/Index Name]
4-(3-Chloro-4-méthoxyphényl)-1-cyclopentyl-1,4-dihydro-3,5-pyridinedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 4-(3-chloro-4-methoxyphenyl)-1-cyclopentyl-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Diethyl-4-(3-chlor-4-methoxyphenyl)-1-cyclopentyl-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
4-(3-Chloro-4-methoxy-phenyl)-1-cyclopentyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid diethyl ester
832119-95-6 [RN]
diethyl 4-(3-chloro-4-methoxyphenyl)-1-cyclopentyl-1,4-dihydropyridine-3,5-dicarboxylate
diethyl 4-(3-chloro-4-methoxyphenyl)-1-cyclopentyl-4H-pyridine-3,5-dicarboxylate
ethyl 4-(3-chloro-4-methoxyphenyl)-1-cyclopentyl-5-(ethoxycarbonyl)-1,4-dihydropyridine-3-carboxylate

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 536.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.3±3.0 kJ/mol
    Flash Point: 278.2±30.1 °C
    Index of Refraction: 1.564
    Molar Refractivity: 114.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 4.76
    ACD/BCF (pH 5.5): 2422.77
    ACD/KOC (pH 5.5): 9178.21
    ACD/LogD (pH 7.4): 4.76
    ACD/BCF (pH 7.4): 2448.65
    ACD/KOC (pH 7.4): 9276.25
    Polar Surface Area: 65 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 47.8±3.0 dyne/cm
    Molar Volume: 350.8±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) =  6.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-009  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  0.01242
       log Kow used: 6.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6163 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 :   1.75E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.365E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.07  (KowWin est)
  Log Kaw used:  -10.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.215
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6882
   Biowin2 (Non-Linear Model)     :   0.9732
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9263  (months      )
   Biowin4 (Primary Survey Model) :   3.2348  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4439
   Biowin6 (MITI Non-Linear Model):   0.0808
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2614
 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):  1.65E-005 Pa (1.24E-007 mm Hg)
  Log Koa (Koawin est  ): 16.215
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.181 
       Octanol/air (Koa) model:  4.03E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.868 
       Mackay model           :  0.936 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.2331 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.935 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): 0.902 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9971
      Log Koc:  3.999 

 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 = 3.971 (BCF = 9347)
       log Kow used: 6.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.969E+008  hours   (2.904E+007 days)
    Half-Life from Model Lake : 7.603E+009  hours   (3.168E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.43  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.66  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       4.35e-005       1.62         1000       
   Water     2.24            1.44e+003    1000       
   Soil      49.3            2.88e+003    1000       
   Sediment  48.5            1.3e+004     0          
     Persistence Time: 5.33e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement