ChemSpider 2D Image | Isopropyl 2-methoxyethyl 4-{3-[(cyclohexylcarbonyl)amino]phenyl}-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate | C28H38N2O6

Isopropyl 2-methoxyethyl 4-{3-[(cyclohexylcarbonyl)amino]phenyl}-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate

  • Molecular FormulaC28H38N2O6
  • Average mass498.611 Da
  • Monoisotopic mass498.272980 Da
  • ChemSpider ID2599975

More details:






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

3,5-Pyridinedicarboxylic acid, 4-[3-[(cyclohexylcarbonyl)amino]phenyl]-1,4-dihydro-2,6-dimethyl-, 2-methoxyethyl 1-methylethyl ester [ACD/Index Name]
4-{3-[(Cyclohexylcarbonyl)amino]phényl}-2,6-diméthyl-1,4-dihydro-3,5-pyridinedicarboxylate d'isopropyle et de 2-méthoxyéthyle [French] [ACD/IUPAC Name]
Isopropyl 2-methoxyethyl 4-{3-[(cyclohexylcarbonyl)amino]phenyl}-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Isopropyl-2-methoxyethyl-4-{3-[(cyclohexylcarbonyl)amino]phenyl}-2,6-dimethyl-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
3-isopropyl 5-(2-methoxyethyl) 4-(3-(cyclohexanecarboxamido)phenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
3-isopropyl 5-(2-methoxyethyl) 4-{3-[(cyclohexylcarbonyl)amino]phenyl}-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate
723256-37-9 [RN]
ZGJWMSHNYCRQEZ-UHFFFAOYSA-N

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

AN-652/42304362 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 655.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.5±3.0 kJ/mol
Flash Point: 350.1±31.5 °C
Index of Refraction: 1.551
Molar Refractivity: 136.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 2445.54
ACD/KOC (pH 5.5): 9258.83
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2454.15
ACD/KOC (pH 7.4): 9291.40
Polar Surface Area: 103 Å2
Polarizability: 54.2±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 428.8±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.25E-014  (Modified Grain method)
    Subcooled liquid VP: 2.44E-011 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):  0.072
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.847 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 :   1.06E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.784E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -16.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.053
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9298
   Biowin2 (Non-Linear Model)     :   0.9935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2644  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7567  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2620
   Biowin6 (MITI Non-Linear Model):   0.0212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0035
 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):  3.25E-009 Pa (2.44E-011 mm Hg)
  Log Koa (Koawin est  ): 21.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  922 
       Octanol/air (Koa) model:  2.77E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.3851 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.758 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.154E+004
      Log Koc:  4.062 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.726E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.836  years  
  Kb Half-Life at pH 7:      38.357  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.912 (BCF = 817.3)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.233E+015  hours   (5.139E+013 days)
    Half-Life from Model Lake : 1.345E+016  hours   (5.606E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       4.77e-007       0.835        1000       
   Water     9.43            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  10.9            8.1e+003     0          
     Persistence Time: 2.06e+003 hr




                    

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