ChemSpider 2D Image | Diethyl 2,2'-bipyridine-3,3'-dicarboxylate | C16H16N2O4

Diethyl 2,2'-bipyridine-3,3'-dicarboxylate

  • Molecular FormulaC16H16N2O4
  • Average mass300.309 Da
  • Monoisotopic mass300.110992 Da
  • ChemSpider ID354934

More details:

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

[2,2'-Bipyridine]-3,3'-dicarboxylic acid, diethyl ester [ACD/Index Name]
2,2'-Bipyridine-3,3'-dicarboxylate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 2,2'-bipyridine-3,3'-dicarboxylate [ACD/IUPAC Name]
Diethyl-2,2'-bipyridin-3,3'-dicarboxylat [German] [ACD/IUPAC Name]
[2,2']Bipyridinyl-3,3'-dicarboxylic acid diethyl ester
1762-36-3 [RN]
3,3'-diethyl [2,2'-bipyridine]-3,3'-dicarboxylate
AC1L8FQB
AGN-PC-0JQNZ7
AKOS004902495
More...

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

A4052/0172831 [DBID]
NSC712388 [DBID]
ZINC01864879 [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: 446.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 223.7±28.7 °C
Index of Refraction: 1.552
Molar Refractivity: 79.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.63
ACD/KOC (pH 5.5): 493.39
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.64
ACD/KOC (pH 7.4): 493.54
Polar Surface Area: 78 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 250.0±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.81E-007  (Modified Grain method)
    Subcooled liquid VP: 7.95E-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):  224.6
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1451.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.18E-014  atm-m3/mole
   Group Method:   1.12E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.022E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -11.674  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.704
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6438
   Biowin2 (Non-Linear Model)     :   0.9741
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3876  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8349  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5881
   Biowin6 (MITI Non-Linear Model):   0.3652
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.7822
 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):  0.00106 Pa (7.95E-006 mm Hg)
  Log Koa (Koawin est  ): 13.704
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00283 
       Octanol/air (Koa) model:  12.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0927 
       Mackay model           :  0.185 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.7389 E-12 cm3/molecule-sec
      Half-Life =     2.861 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    34.328 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4865
      Log Koc:  3.687 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.551E-002  L/mol-sec
  Kb Half-Life at pH 8:     106.231  days   
  Kb Half-Life at pH 7:       2.908  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.865 (BCF = 7.33)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.059E+010  hours   (3.775E+009 days)
    Half-Life from Model Lake : 9.883E+011  hours   (4.118E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       1.19e-007       68.7         1000       
   Water     22.5            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  0.09            8.1e+003     0          
     Persistence Time: 1.44e+003 hr

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