ChemSpider 2D Image | 8-Quinolinyl 3,5-bis(2-methyl-2-propanyl)benzoate | C24H27NO2

8-Quinolinyl 3,5-bis(2-methyl-2-propanyl)benzoate

  • Molecular FormulaC24H27NO2
  • Average mass361.477 Da
  • Monoisotopic mass361.204193 Da
  • ChemSpider ID1555587

More details:

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

3,5-Bis(2-méthyl-2-propanyl)benzoate de 8-quinoléinyle [French] [ACD/IUPAC Name]
8-Chinolinyl-3,5-bis(2-methyl-2-propanyl)benzoat [German] [ACD/IUPAC Name]
8-Quinolinyl 3,5-bis(2-methyl-2-propanyl)benzoate [ACD/IUPAC Name]
Benzoic acid, 3,5-bis(1,1-dimethylethyl)-, 8-quinolinyl ester [ACD/Index Name]
3,5-Di-tert-butyl-benzoic acid quinolin-8-yl ester
312747-02-7 [RN]
8-quinolinyl 3,5-ditert-butylbenzoate
8-quinolinyl 3,5-di-tert-butylbenzoate
AC1M182I
AGN-PC-0KBQG0
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/33109051 [DBID]
ZINC02593115 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 483.3±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.8±3.0 kJ/mol
    Flash Point: 246.1±27.3 °C
    Index of Refraction: 1.577
    Molar Refractivity: 110.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.67
    ACD/LogD (pH 5.5): 6.60
    ACD/BCF (pH 5.5): 60784.52
    ACD/KOC (pH 5.5): 92420.20
    ACD/LogD (pH 7.4): 6.60
    ACD/BCF (pH 7.4): 60810.35
    ACD/KOC (pH 7.4): 92459.48
    Polar Surface Area: 39 Å2
    Polarizability: 43.8±0.5 10-24cm3
    Surface Tension: 40.0±3.0 dyne/cm
    Molar Volume: 333.6±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) =  7.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.71E-009  (Modified Grain method)
    Subcooled liquid VP: 3.82E-007 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):  0.005407
       log Kow used: 7.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12263 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.782E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.01  (KowWin est)
  Log Kaw used:  -6.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3818
   Biowin2 (Non-Linear Model)     :   0.1837
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1163  (months      )
   Biowin4 (Primary Survey Model) :   3.2483  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1921
   Biowin6 (MITI Non-Linear Model):   0.0302
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9968
 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):  5.09E-005 Pa (3.82E-007 mm Hg)
  Log Koa (Koawin est  ): 13.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0589 
       Octanol/air (Koa) model:  5.64 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.68 
       Mackay model           :  0.825 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.9563 E-12 cm3/molecule-sec
      Half-Life =     0.631 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.570 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.753 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.761E+005
      Log Koc:  5.989 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.709E-001  L/mol-sec
  Kb Half-Life at pH 8:      46.944  days   
  Kb Half-Life at pH 7:       1.285  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.792 (BCF = 6.187e+004)
       log Kow used: 7.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.021E+005  hours   (4255 days)
    Half-Life from Model Lake : 1.114E+006  hours   (4.643E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.85  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.07  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       0.0446          15.1         1000       
   Water     1.39            1.44e+003    1000       
   Soil      38.7            2.88e+003    1000       
   Sediment  59.8            1.3e+004     0          
     Persistence Time: 5.48e+003 hr

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