ChemSpider 2D Image | Dimethyl 4-(3-aminophenyl)-2,6-dimethyl-3,5-pyridinedicarboxylate | C17H18N2O4

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

  • Molecular FormulaC17H18N2O4
  • Average mass314.336 Da
  • Monoisotopic mass314.126648 Da
  • ChemSpider ID4095284

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

3,5-dimethyl 4-(3-aminophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
3,5-Pyridinedicarboxylic acid, 4-(3-aminophenyl)-2,6-dimethyl-, dimethyl ester [ACD/Index Name]
4-(3-Aminophényl)-2,6-diméthyl-3,5-pyridinedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
883291-42-7 [RN]
Dimethyl 4-(3-aminophenyl)-2,6-dimethyl-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Dimethyl-4-(3-aminophenyl)-2,6-dimethyl-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
4-(3-Amino-phenyl)-2,6-dimethyl-pyridine-3,5-dicarboxylic acid dimethyl ester
AC1NKGSY
AGN-PC-0LJASZ
AKOS003382841
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZERO/006113 [DBID]
ZINC04343542 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 453.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.3±3.0 kJ/mol
    Flash Point: 228.3±28.7 °C
    Index of Refraction: 1.583
    Molar Refractivity: 86.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.94
    ACD/LogD (pH 5.5): 2.12
    ACD/BCF (pH 5.5): 23.81
    ACD/KOC (pH 5.5): 336.10
    ACD/LogD (pH 7.4): 2.12
    ACD/BCF (pH 7.4): 23.94
    ACD/KOC (pH 7.4): 337.93
    Polar Surface Area: 92 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 49.4±3.0 dyne/cm
    Molar Volume: 258.6±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) =  2.42
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  437.93  (Adapted Stein & Brown method)
        Melting Pt (deg C):  164.81  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.56E-008  (Modified Grain method)
        Subcooled liquid VP: 9.78E-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):  87.36
           log Kow used: 2.42 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  8709.4 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.67E-015  atm-m3/mole
       Group Method:   4.25E-015  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.685E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.42  (KowWin est)
      Log Kaw used:  -12.403  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.823
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6673
       Biowin2 (Non-Linear Model)     :   0.9868
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2861  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5880  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3899
       Biowin6 (MITI Non-Linear Model):   0.0989
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2586
     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):  0.00013 Pa (9.78E-007 mm Hg)
      Log Koa (Koawin est  ): 14.823
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.023 
           Octanol/air (Koa) model:  163 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.454 
           Mackay model           :  0.648 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 188.1673 E-12 cm3/molecule-sec
          Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.682 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.551 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1058
          Log Koc:  3.024 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  7.995E-002  L/mol-sec
      Kb Half-Life at pH 8:     100.335  days   
      Kb Half-Life at pH 7:       2.747  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.161 (BCF = 14.48)
           log Kow used: 2.42 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.25E-015 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 2.442E+011  hours   (1.018E+010 days)
        Half-Life from Model Lake : 2.664E+012  hours   (1.11E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.89  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.79  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       7.34e-008       1.36         1000       
       Water     16.9            900          1000       
       Soil      83              1.8e+003     1000       
       Sediment  0.12            8.1e+003     0          
         Persistence Time: 1.62e+003 hr
    
    
    
    
                        

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