ChemSpider 2D Image | MFCD00474183 | C18H22N2O4

MFCD00474183

  • Molecular FormulaC18H22N2O4
  • Average mass330.378 Da
  • Monoisotopic mass330.157959 Da
  • ChemSpider ID90626

More details:

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

(3,4'-Bipyridine)-3',5'-dicarboxylic acid, 1',4'-dihydro-2',6'-dimethyl-, diethyl ester
[3,4'-Bipyridine]-3',5'-dicarboxylic acid, 1',4'-dihydro-2',6'-dimethyl-, diethyl ester [ACD/Index Name]
2',6'-Diméthyl-1',4'-dihydro-3,4'-bipyridine-3',5'-dicarboxylate de diéthyle [French] [ACD/IUPAC Name]
3',5'-diethyl 2',6'-dimethyl-1',4'-dihydro-[3,4'-bipyridine]-3',5'-dicarboxylate
Diethyl 1',4'-dihydro-2',6'-dimethyl-(3,4'-bipyridine)-3',5'-dicarboxylate
Diethyl 2',6'-dimethyl-1',4'-dihydro-3,4'-bipyridine-3',5'-dicarboxylate [ACD/IUPAC Name]
Diethyl-2',6'-dimethyl-1',4'-dihydro-3,4'-bipyridin-3',5'-dicarboxylat [German] [ACD/IUPAC Name]
MFCD00474183
2',6'-DIMETHYL-1',4'-2H-(3,4')BIPYRIDINYL-3',5'-DICARBOXYLIC ACID DIETHYL ESTER
23125-30-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01052245 [DBID]
NSC 280601 [DBID]
NSC280601 [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: 465.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 235.2±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): 3.22
ACD/BCF (pH 5.5): 159.93
ACD/KOC (pH 5.5): 1264.51
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 183.56
ACD/KOC (pH 7.4): 1451.42
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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