ChemSpider 2D Image | MFCD00602606 | C18H22N2O4

MFCD00602606

  • Molecular FormulaC18H22N2O4
  • Average mass330.378 Da
  • Monoisotopic mass330.157959 Da
  • ChemSpider ID90312

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

[2,4'-Bipyridine]-3',5'-dicarboxylic acid, 1',4'-dihydro-2',6'-dimethyl-, diethyl ester [ACD/Index Name]
2',6'-Diméthyl-1',4'-dihydro-2,4'-bipyridine-3',5'-dicarboxylate de diéthyle [French] [ACD/IUPAC Name]
23125-28-2 [RN]
Diethyl 2',6'-dimethyl-1',4'-dihydro-2,4'-bipyridine-3',5'-dicarboxylate [ACD/IUPAC Name]
diethyl 2,6-dimethyl-4-(2-pyridyl)-1,4-dihydro-3,5-pyridinedicarboxylate
Diethyl-2',6'-dimethyl-1',4'-dihydro-2,4'-bipyridin-3',5'-dicarboxylat [German] [ACD/IUPAC Name]
MFCD00602606
(2,4'-Bipyridine)-3',5'-dicarboxylic acid, 1',4'-dihydro-2',6'-dimethyl-, diethyl ester
(2,4'-Bipyridine)-3',5'-dicarboxylic acid, 1',4'-dihydro-2',6'-dimethyl-, diethyl ester (8CI)(9CI)
[2,4'-Bipyridine]-3',5'-dicarboxylic acid, 1',4'-dihydro-2', 6'-dimethyl-, diethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12883002 [DBID]
BAS 00004778 [DBID]
BAY 1518 [DBID]
BRN 0308677 [DBID]
MLS000070296 [DBID]
NSC 291934 [DBID]
NSC291934 [DBID]
SMR000000975 [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: 466.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.8±3.0 kJ/mol
    Flash Point: 235.9±28.7 °C
    Index of Refraction: 1.531
    Molar Refractivity: 88.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.81
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 175.22
    ACD/KOC (pH 5.5): 1385.46
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 183.79
    ACD/KOC (pH 7.4): 1453.25
    Polar Surface Area: 78 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 41.6±3.0 dyne/cm
    Molar Volume: 286.7±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) =  2.47
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  412.90  (Adapted Stein & Brown method)
        Melting Pt (deg C):  154.60  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.91E-007  (Modified Grain method)
        Subcooled liquid VP: 4.03E-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):  1.272e+004
           log Kow used: 2.47 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  56431 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 :   4.27E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.528E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.47  (KowWin est)
      Log Kaw used:  -11.758  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.228
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9925
       Biowin2 (Non-Linear Model)     :   0.9985
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4849  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7850  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5401
       Biowin6 (MITI Non-Linear Model):   0.2342
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.2687
     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):  0.000537 Pa (4.03E-006 mm Hg)
      Log Koa (Koawin est  ): 14.228
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00558 
           Octanol/air (Koa) model:  41.5 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.168 
           Mackay model           :  0.309 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 115.6132 E-12 cm3/molecule-sec
          Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.110 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): 0.238 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3702
          Log Koc:  3.568 
    
     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 = 1.205 (BCF = 16.05)
           log Kow used: 2.47 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.27E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.492E+010  hours   (1.038E+009 days)
        Half-Life from Model Lake : 2.719E+011  hours   (1.133E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.01  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.91  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       4.44e-007       0.823        1000       
       Water     16.3            900          1000       
       Soil      83.5            1.8e+003     1000       
       Sediment  0.127           8.1e+003     0          
         Persistence Time: 1.64e+003 hr
    
    
    
    
                        

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