ChemSpider 2D Image | 2-(4-(tert-Butyl)phenyl)-6-ethylquinoline-4-carboxylic acid | C22H23NO2

2-(4-(tert-Butyl)phenyl)-6-ethylquinoline-4-carboxylic acid

  • Molecular FormulaC22H23NO2
  • Average mass333.423 Da
  • Monoisotopic mass333.172882 Da
  • ChemSpider ID3236086

More details:

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

2-(4-(tert-Butyl)phenyl)-6-ethylquinoline-4-carboxylic acid
4-Quinolinecarboxylic acid, 2-[4-(1,1-dimethylethyl)phenyl]-6-ethyl- [ACD/Index Name]
590357-68-9 [RN]
6-Ethyl-2-[4-(2-methyl-2-propanyl)phenyl]-4-chinolincarbonsäure [German] [ACD/IUPAC Name]
6-Ethyl-2-[4-(2-methyl-2-propanyl)phenyl]-4-quinolinecarboxylic acid [ACD/IUPAC Name]
Acide 6-éthyl-2-[4-(2-méthyl-2-propanyl)phényl]-4-quinoléinecarboxylique [French] [ACD/IUPAC Name]
2-(4-tert-butylphenyl)-6-ethyl-4-quinolinecarboxylic acid
2-(4-tert-butylphenyl)-6-ethylquinoline-4-carboxylic acid
2-(4-tert-Butyl-phenyl)-6-ethyl-quinoline-4-carboxylic acid
2-[4-(tert-butyl)phenyl]-6-ethylquinoline-4-carboxylic acid
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 492.4±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 80.0±3.0 kJ/mol
    Flash Point: 251.6±25.4 °C
    Index of Refraction: 1.608
    Molar Refractivity: 101.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.67
    ACD/LogD (pH 5.5): 3.95
    ACD/BCF (pH 5.5): 145.61
    ACD/KOC (pH 5.5): 234.68
    ACD/LogD (pH 7.4): 3.35
    ACD/BCF (pH 7.4): 36.83
    ACD/KOC (pH 7.4): 59.35
    Polar Surface Area: 50 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 45.9±3.0 dyne/cm
    Molar Volume: 294.1±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) =  6.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-010  (Modified Grain method)
    Subcooled liquid VP: 2.51E-008 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):  0.01378
       log Kow used: 6.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0027281 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-012  atm-m3/mole
   Group Method:   3.79E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.928E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.74  (KowWin est)
  Log Kaw used:  -9.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.524
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6364
   Biowin2 (Non-Linear Model)     :   0.3894
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2632  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1525  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1765
   Biowin6 (MITI Non-Linear Model):   0.0342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4361
 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):  3.35E-006 Pa (2.51E-008 mm Hg)
  Log Koa (Koawin est  ): 16.524
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.896 
       Octanol/air (Koa) model:  8.2E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.3331 E-12 cm3/molecule-sec
      Half-Life =     0.802 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.386E+005
      Log Koc:  5.142 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.750 (BCF = 56.23)
       log Kow used: 6.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.821E+008  hours   (1.175E+007 days)
    Half-Life from Model Lake : 3.077E+009  hours   (1.282E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.69  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.91  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       0.000664        19.3         1000       
   Water     1.94            900          1000       
   Soil      41.9            1.8e+003     1000       
   Sediment  56.1            8.1e+003     0          
     Persistence Time: 3.92e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement