ChemSpider 2D Image | Dimethyl 4-(2-aminophenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate | C17H20N2O4

Dimethyl 4-(2-aminophenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate

  • Molecular FormulaC17H20N2O4
  • Average mass316.352 Da
  • Monoisotopic mass316.142303 Da
  • ChemSpider ID2339663

More details:






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

3,5-Pyridinedicarboxylic acid, 4-(2-aminophenyl)-1,4-dihydro-2,6-dimethyl-, dimethyl ester [ACD/Index Name]
4-(2-Aminophényl)-2,6-diméthyl-1,4-dihydro-3,5-pyridinedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 4-(2-aminophenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Dimethyl-4-(2-aminophenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
1266741-05-2 [RN]
21889-33-8 [RN]
3,5-Bis(methoxycarbonyl)-2,6,-dimethyl-4-(2-aminophenyl)-1,4-dihydropyridine
4-(2-Aminophenyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylic acid 3,5-dimethyl ester
Bmcdapp
Dimethyl 1,4-Dihydro-2,6-dimethyl-4-(2???-aminophenyl)-pyridine-3,5-dicarboxylate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 455.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.6±3.0 kJ/mol
    Flash Point: 229.5±28.7 °C
    Index of Refraction: 1.565
    Molar Refractivity: 85.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.95
    ACD/LogD (pH 5.5): 2.56
    ACD/BCF (pH 5.5): 51.72
    ACD/KOC (pH 5.5): 584.15
    ACD/LogD (pH 7.4): 2.57
    ACD/BCF (pH 7.4): 52.44
    ACD/KOC (pH 7.4): 592.28
    Polar Surface Area: 91 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 45.0±3.0 dyne/cm
    Molar Volume: 262.7±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) =  1.76
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  426.83  (Adapted Stein & Brown method)
        Melting Pt (deg C):  163.94  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.84E-008  (Modified Grain method)
        Subcooled liquid VP: 1.84E-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):  3125
           log Kow used: 1.76 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  41315 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Aliphatic Amines
           Aromatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.55E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.111E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.76  (KowWin est)
      Log Kaw used:  -12.572  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.332
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9200
       Biowin2 (Non-Linear Model)     :   0.9984
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5951  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7156  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3588
       Biowin6 (MITI Non-Linear Model):   0.0828
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2979
     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):  0.000245 Pa (1.84E-006 mm Hg)
      Log Koa (Koawin est  ): 14.332
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0122 
           Octanol/air (Koa) model:  52.7 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.306 
           Mackay model           :  0.495 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 241.3860 E-12 cm3/molecule-sec
          Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.532 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    21.043749 E-17 cm3/molecule-sec
          Half-Life =     0.054 Days (at 7E11 mol/cm3)
          Half-Life =      1.307 Hrs
       Fraction sorbed to airborne particulates (phi): 0.4 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  300.6
          Log Koc:  2.478 
    
     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 = 0.658 (BCF = 4.551)
           log Kow used: 1.76 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.55E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  1.59E+011  hours   (6.624E+009 days)
        Half-Life from Model Lake : 1.734E+012  hours   (7.227E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.08  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.98  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       1.07e-007       0.586        1000       
       Water     27.7            900          1000       
       Soil      72.2            1.8e+003     1000       
       Sediment  0.0839          8.1e+003     0          
         Persistence Time: 1.3e+003 hr
    
    
    
    
                        

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