ChemSpider 2D Image | MFCD00193017 | C28H28N2O4

MFCD00193017

  • Molecular FormulaC28H28N2O4
  • Average mass456.533 Da
  • Monoisotopic mass456.204895 Da
  • ChemSpider ID1460766

More details:

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

(2,2')BIQUINOLINYL-4,4'-DICARBOXYLIC ACID DIBUTYL ESTER
[2,2'-Biquinoline]-4,4'-dicarboxylic acid, dibutyl ester [ACD/Index Name]
1181-24-4 [RN]
2,2'-Biquinoléine-4,4'-dicarboxylate de dibutyle [French] [ACD/IUPAC Name]
Dibutyl 2,2'-biquinoline-4,4'-dicarboxylate [ACD/IUPAC Name]
Dibutyl-2,2'-bichinolin-4,4'-dicarboxylat [German] [ACD/IUPAC Name]
MFCD00193017
butyl 2-(4-butoxycarbonylquinolin-2-yl)quinoline-4-carboxylate
Butyl 2-[4-(butoxycarbonyl)quinolin-2-yl]quinoline-4-carboxylate
Dibutyl [2,2'-biquinoline]-4,4'-dicarboxylate

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

ZINC02270552 [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: 620.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.9±3.0 kJ/mol
    Flash Point: 329.0±31.5 °C
    Index of Refraction: 1.615
    Molar Refractivity: 134.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 7.43
    ACD/LogD (pH 5.5): 6.88
    ACD/BCF (pH 5.5): 100469.60
    ACD/KOC (pH 5.5): 132444.83
    ACD/LogD (pH 7.4): 6.88
    ACD/BCF (pH 7.4): 100469.71
    ACD/KOC (pH 7.4): 132444.98
    Polar Surface Area: 78 Å2
    Polarizability: 53.1±0.5 10-24cm3
    Surface Tension: 50.6±3.0 dyne/cm
    Molar Volume: 384.2±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) =  6.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-013  (Modified Grain method)
    Subcooled liquid VP: 1.43E-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):  0.0002103
       log Kow used: 6.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0049257 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:   2.94E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.294E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.67  (KowWin est)
  Log Kaw used:  -13.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0954
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0674  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1851  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4209
   Biowin6 (MITI Non-Linear Model):   0.1251
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4132
 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):  1.91E-008 Pa (1.43E-010 mm Hg)
  Log Koa (Koawin est  ): 19.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  157 
       Octanol/air (Koa) model:  1.84E+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 =  16.1205 E-12 cm3/molecule-sec
      Half-Life =     0.664 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.962 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    :  6.941E+006
      Log Koc:  6.841 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.408E-002  L/mol-sec
  Kb Half-Life at pH 8:     125.185  days   
  Kb Half-Life at pH 7:       3.427  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.438 (BCF = 2.744e+004)
       log Kow used: 6.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.255E+011  hours   (1.773E+010 days)
    Half-Life from Model Lake : 4.642E+012  hours   (1.934E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.63  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.85  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       0.00028         15.9         1000       
   Water     3.87            360          1000       
   Soil      42.7            720          1000       
   Sediment  53.4            3.24e+003    0          
     Persistence Time: 1.54e+003 hr

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