ChemSpider 2D Image | tert-butyl 4-(4-fluorophenyl)-5,6-dihydropyridine-1(2H)-carboxylate | C16H20FNO2

tert-butyl 4-(4-fluorophenyl)-5,6-dihydropyridine-1(2H)-carboxylate

  • Molecular FormulaC16H20FNO2
  • Average mass277.334 Da
  • Monoisotopic mass277.147797 Da
  • ChemSpider ID11215944

More details:

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

1(2H)-Pyridinecarboxylic acid, 4-(4-fluorophenyl)-3,6-dihydro-, 1,1-dimethylethyl ester [ACD/Index Name]
1,1-Dimethylethyl 4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinecarboxylate
138647-52-6 [RN]
2-Methyl-2-propanyl 4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-(4-fluorphenyl)-3,6-dihydro-1(2H)-pyridincarboxylat [German] [ACD/IUPAC Name]
4-(4-Fluorophényl)-3,6-dihydro-1(2H)-pyridinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
tert-butyl 4-(4-fluorophenyl)-5,6-dihydropyridine-1(2H)-carboxylate
1(2H)-Pyridinecarboxylic acid, 4-(4-fluorophenyl)-3,6-dihydro-,1,1-dimethylethyl ester
DS-19980
tert-butyl 4-(4-fluorophenyl)-1-(1,2,3,6-tetrahydropyridine) carboxylate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 359.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.5±3.0 kJ/mol
Flash Point: 171.4±27.9 °C
Index of Refraction: 1.530
Molar Refractivity: 75.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 318.52
ACD/KOC (pH 5.5): 2154.52
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 318.52
ACD/KOC (pH 7.4): 2154.52
Polar Surface Area: 30 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 244.4±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.28E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000271 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):  1.226
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.772 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.274E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -6.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2989
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9205  (months      )
   Biowin4 (Primary Survey Model) :   3.5013  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0280
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5521
 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):  0.0361 Pa (0.000271 mm Hg)
  Log Koa (Koawin est  ): 10.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.3E-005 
       Octanol/air (Koa) model:  0.0196 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00299 
       Mackay model           :  0.0066 
       Octanol/air (Koa) model:  0.61 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.1681 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.176 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.00479 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.095E+004
      Log Koc:  4.321 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.857E-012  L/mol-sec
  Kb Half-Life at pH 8: 1.183E+010  years  
  Kb Half-Life at pH 7: 1.183E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.025 (BCF = 1060)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.599E+004  hours   (1916 days)
    Half-Life from Model Lake : 5.019E+005  hours   (2.091E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       0.00603         0.274        1000       
   Water     9.83            1.44e+003    1000       
   Soil      69.1            2.88e+003    1000       
   Sediment  21.1            1.3e+004     0          
     Persistence Time: 2.08e+003 hr

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