ChemSpider 2D Image | Diisobutyl 2,2'-biquinoline-4,4'-dicarboxylate | C28H28N2O4

Diisobutyl 2,2'-biquinoline-4,4'-dicarboxylate

  • Molecular FormulaC28H28N2O4
  • Average mass456.533 Da
  • Monoisotopic mass456.204895 Da
  • ChemSpider ID1362473

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

[2,2'-Biquinoline]-4,4'-dicarboxylic acid, bis(2-methylpropyl) ester [ACD/Index Name]
2,2'-Biquinoléine-4,4'-dicarboxylate de diisobutyle [French] [ACD/IUPAC Name]
Diisobutyl 2,2'-biquinoline-4,4'-dicarboxylate [ACD/IUPAC Name]
Diisobutyl-2,2'-bichinolin-4,4'-dicarboxylat [German] [ACD/IUPAC Name]
2-methylpropyl 2-[4-(2-methylpropoxycarbonyl)quinolin-2-yl]quinoline-4-carboxylate
313502-48-6 [RN]
AC1LVWS7
AGN-PC-0K8IIB
AKOS001591657
diisobutyl [2,2'-biquinoline]-4,4'-dicarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/33069007 [DBID]
ZINC02026162 [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: 611.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.7±3.0 kJ/mol
    Flash Point: 323.3±31.5 °C
    Index of Refraction: 1.613
    Molar Refractivity: 134.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 7.06
    ACD/LogD (pH 5.5): 6.66
    ACD/BCF (pH 5.5): 68286.88
    ACD/KOC (pH 5.5): 100461.44
    ACD/LogD (pH 7.4): 6.66
    ACD/BCF (pH 7.4): 68286.95
    ACD/KOC (pH 7.4): 100461.55
    Polar Surface Area: 78 Å2
    Polarizability: 53.1±0.5 10-24cm3
    Surface Tension: 49.2±3.0 dyne/cm
    Molar Volume: 385.0±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) =  6.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-012  (Modified Grain method)
    Subcooled liquid VP: 3.29E-010 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):  0.0002808
       log Kow used: 6.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013834 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-015  atm-m3/mole
   Group Method:   4.25E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.696E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.53  (KowWin est)
  Log Kaw used:  -13.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.734
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8786
   Biowin2 (Non-Linear Model)     :   0.9908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4707  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6470  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1227
   Biowin6 (MITI Non-Linear Model):   0.0214
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3725
 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):  4.39E-008 Pa (3.29E-010 mm Hg)
  Log Koa (Koawin est  ): 19.734
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  68.4 
       Octanol/air (Koa) model:  1.33E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.1037 E-12 cm3/molecule-sec
      Half-Life =     0.664 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.970 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.877E+006
      Log Koc:  6.688 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.117E-002  L/mol-sec
  Kb Half-Life at pH 8:     194.873  days   
  Kb Half-Life at pH 7:       5.335  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.325 (BCF = 2.114e+004)
       log Kow used: 6.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.944E+011  hours   (1.226E+010 days)
    Half-Life from Model Lake : 3.211E+012  hours   (1.338E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.47  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.70  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       6.8e-005        15.9         1000       
   Water     2.15            900          1000       
   Soil      43              1.8e+003     1000       
   Sediment  54.8            8.1e+003     0          
     Persistence Time: 3.82e+003 hr

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