ChemSpider 2D Image | Dimethyl 1,2,6-trimethyl-1,4-dihydro-4,4'-bipyridine-3,5-dicarboxylate | C17H20N2O4

Dimethyl 1,2,6-trimethyl-1,4-dihydro-4,4'-bipyridine-3,5-dicarboxylate

  • Molecular FormulaC17H20N2O4
  • Average mass316.352 Da
  • Monoisotopic mass316.142303 Da
  • ChemSpider ID649005

More details:

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

[4,4'-Bipyridine]-3,5-dicarboxylic acid, 1,4-dihydro-1,2,6-trimethyl-, dimethyl ester [ACD/Index Name]
1,2,6-Triméthyl-1,4-dihydro-4,4'-bipyridine-3,5-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 1,2,6-trimethyl-1,4-dihydro-4,4'-bipyridine-3,5-dicarboxylate [ACD/IUPAC Name]
Dimethyl-1,2,6-trimethyl-1,4-dihydro-4,4'-bipyridin-3,5-dicarboxylat [German] [ACD/IUPAC Name]
1,2,6-Trimethyl-1,4-dihydro-[4,4']bipyridinyl-3,5-dicarboxylic acid dimethyl ester
5971-85-7 [RN]
6018-55-9 [RN]
DIMETHYL 1,2,6-TRIMETHYL-4-PYRIDIN-4-YL-4H-PYRIDINE-3,5-DICARBOXYLATE
methyl 5-(methoxycarbonyl)-1,2,6-trimethyl-4-(4-pyridyl)-1,4-dihydropyridine-3-carboxylate

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

BAS 01404294 [DBID]
BIM-0039424.P001 [DBID]
CBMicro_039489 [DBID]
EU-0037845 [DBID]
MLS000099060 [DBID]
SMR000070476 [DBID]
ZINC00181715 [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: 431.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 214.9±28.7 °C
Index of Refraction: 1.541
Molar Refractivity: 84.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.78
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 22.15
ACD/KOC (pH 5.5): 293.55
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.73
ACD/KOC (pH 7.4): 394.11
Polar Surface Area: 69 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 268.7±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-006  (Modified Grain method)
    Subcooled liquid VP: 1.97E-005 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):  1480
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0609e+005 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 :   5.32E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.781E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -11.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.153
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6401
   Biowin2 (Non-Linear Model)     :   0.9674
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2367  (months      )
   Biowin4 (Primary Survey Model) :   3.4740  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3653
   Biowin6 (MITI Non-Linear Model):   0.1021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1149
 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):  0.00263 Pa (1.97E-005 mm Hg)
  Log Koa (Koawin est  ): 14.153
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00114 
       Octanol/air (Koa) model:  34.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0396 
       Mackay model           :  0.0837 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.9898 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.097 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): 0.0617 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1380
      Log Koc:  3.140 

 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 = 1.214 (BCF = 16.37)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  5.32E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.957E+010  hours   (8.156E+008 days)
    Half-Life from Model Lake : 2.135E+011  hours   (8.898E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       3.22e-007       0.819        1000       
   Water     14.8            1.44e+003    1000       
   Soil      85.1            2.88e+003    1000       
   Sediment  0.124           1.3e+004     0          
     Persistence Time: 2.36e+003 hr

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