ChemSpider 2D Image | tert-Butyl 2,2-dimethyl-4-oxo-3,4-dihydroquinoline-1(2H)-carboxylate | C16H21NO3

tert-Butyl 2,2-dimethyl-4-oxo-3,4-dihydroquinoline-1(2H)-carboxylate

  • Molecular FormulaC16H21NO3
  • Average mass275.343 Da
  • Monoisotopic mass275.152130 Da
  • ChemSpider ID8787812

More details:

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

1(2H)-Quinolinecarboxylic acid, 3,4-dihydro-2,2-dimethyl-4-oxo-, 1,1-dimethylethyl ester [ACD/Index Name]
179898-87-4 [RN]
2,2-Diméthyl-4-oxo-3,4-dihydro-1(2H)-quinoléinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl 2,2-dimethyl-4-oxo-3,4-dihydro-1(2H)-quinolinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-2,2-dimethyl-4-oxo-3,4-dihydro-1(2H)-chinolincarboxylat [German] [ACD/IUPAC Name]
tert-Butyl 2,2-dimethyl-4-oxo-3,4-dihydroquinoline-1(2H)-carboxylate
[179898-87-4] [RN]
1(2H)-QUINOLINECARBOXYLICACID, 3,4-DIHYDRO-2,2-DIMETHYL-4-OXO-, 1,1-DIMETHYLETHYL ESTER
2,2-Dimethyl-4-oxo-3,4-dihydro-2H-quinoline-1-carboxylic acid tert-butyl ester
MFCD09264186 [MDL number]
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: 370.5±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.7±3.0 kJ/mol
    Flash Point: 177.9±22.3 °C
    Index of Refraction: 1.524
    Molar Refractivity: 76.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.06
    ACD/LogD (pH 5.5): 3.55
    ACD/BCF (pH 5.5): 293.42
    ACD/KOC (pH 5.5): 2031.59
    ACD/LogD (pH 7.4): 3.55
    ACD/BCF (pH 7.4): 293.42
    ACD/KOC (pH 7.4): 2031.59
    Polar Surface Area: 47 Å2
    Polarizability: 30.2±0.5 10-24cm3
    Surface Tension: 38.8±3.0 dyne/cm
    Molar Volume: 249.4±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.8E-006  (Modified Grain method)
    Subcooled liquid VP: 7.5E-005 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):  3.632
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.347 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.783E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -7.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3350
   Biowin2 (Non-Linear Model)     :   0.0221
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0973  (months      )
   Biowin4 (Primary Survey Model) :   3.3150  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1571
   Biowin6 (MITI Non-Linear Model):   0.0718
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1239
 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):  0.01 Pa (7.5E-005 mm Hg)
  Log Koa (Koawin est  ): 11.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0003 
       Octanol/air (Koa) model:  0.0809 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0107 
       Mackay model           :  0.0234 
       Octanol/air (Koa) model:  0.866 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.0168 E-12 cm3/molecule-sec
      Half-Life =     0.822 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.860 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0171 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  198.2
      Log Koc:  2.297 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.620E-023  L/mol-sec
  Kb Half-Life at pH 8: 3.908E+020  years  
  Kb Half-Life at pH 7: 3.908E+021  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.770 (BCF = 58.89)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.564E+005  hours   (2.735E+004 days)
    Half-Life from Model Lake : 7.161E+006  hours   (2.984E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.00666         19.7         1000       
   Water     8.13            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  5.02            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

    Click to predict properties on the Chemicalize site


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