ChemSpider 2D Image | Diisopropyl 2,2'-bipyridine-3,3'-dicarboxylate | C18H20N2O4

Diisopropyl 2,2'-bipyridine-3,3'-dicarboxylate

  • Molecular FormulaC18H20N2O4
  • Average mass328.362 Da
  • Monoisotopic mass328.142303 Da
  • ChemSpider ID354929

More details:

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

[2,2'-Bipyridine]-3,3'-dicarboxylic acid, bis(1-methylethyl) ester [ACD/Index Name]
2,2'-Bipyridine-3,3'-dicarboxylate de diisopropyle [French] [ACD/IUPAC Name]
Diisopropyl 2,2'-bipyridine-3,3'-dicarboxylate [ACD/IUPAC Name]
Diisopropyl-2,2'-bipyridin-3,3'-dicarboxylat [German] [ACD/IUPAC Name]
39775-34-3 [RN]
AC1L8FPW
AG-J-94683
AGN-PC-0JQNZ3
AKOS003094049
Ambcb9109205
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC712298 [DBID]
ZINC01864861 [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: 457.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.8±3.0 kJ/mol
    Flash Point: 230.7±28.7 °C
    Index of Refraction: 1.540
    Molar Refractivity: 89.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.75
    ACD/LogD (pH 5.5): 2.94
    ACD/BCF (pH 5.5): 101.27
    ACD/KOC (pH 5.5): 948.61
    ACD/LogD (pH 7.4): 2.94
    ACD/BCF (pH 7.4): 101.31
    ACD/KOC (pH 7.4): 948.96
    Polar Surface Area: 78 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 44.4±3.0 dyne/cm
    Molar Volume: 283.7±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-007  (Modified Grain method)
    Subcooled liquid VP: 4.74E-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):  29.7
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  375.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.14E-014  atm-m3/mole
   Group Method:   6.14E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.146E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -11.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.298
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6304
   Biowin2 (Non-Linear Model)     :   0.9619
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3256  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7944  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3053
   Biowin6 (MITI Non-Linear Model):   0.0845
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2394
 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):  0.000632 Pa (4.74E-006 mm Hg)
  Log Koa (Koawin est  ): 14.298
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00475 
       Octanol/air (Koa) model:  48.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.146 
       Mackay model           :  0.275 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.0490 E-12 cm3/molecule-sec
      Half-Life =     1.329 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.946 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.211 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.163E+004
      Log Koc:  4.065 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.676E-002  L/mol-sec
  Kb Half-Life at pH 8:     141.336  days   
  Kb Half-Life at pH 7:       3.870  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.508 (BCF = 32.23)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.728E+010  hours   (7.2E+008 days)
    Half-Life from Model Lake : 1.885E+011  hours   (7.854E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       5.75e-007       31.9         1000       
   Water     13.4            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.23            8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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