ChemSpider 2D Image | Isopropyl 4-({5-ethyl-6-[2-fluoro-4-(methylsulfonyl)phenoxy]-4-pyrimidinyl}oxy)-1-piperidinecarboxylate | C22H28FN3O6S

Isopropyl 4-({5-ethyl-6-[2-fluoro-4-(methylsulfonyl)phenoxy]-4-pyrimidinyl}oxy)-1-piperidinecarboxylate

  • Molecular FormulaC22H28FN3O6S
  • Average mass481.538 Da
  • Monoisotopic mass481.168274 Da
  • ChemSpider ID9388877

More details:

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

1-Piperidinecarboxylic acid, 4-[[5-ethyl-6-[2-fluoro-4-(methylsulfonyl)phenoxy]-4-pyrimidinyl]oxy]-, 1-methylethyl ester [ACD/Index Name]
4-({5-Éthyl-6-[2-fluoro-4-(méthylsulfonyl)phénoxy]-4-pyrimidinyl}oxy)-1-pipéridinecarboxylate d'isopropyle [French] [ACD/IUPAC Name]
Isopropyl 4-({5-ethyl-6-[2-fluoro-4-(methylsulfonyl)phenoxy]-4-pyrimidinyl}oxy)-1-piperidinecarboxylate [ACD/IUPAC Name]
Isopropyl-4-({5-ethyl-6-[2-fluor-4-(methylsulfonyl)phenoxy]-4-pyrimidinyl}oxy)-1-piperidincarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 595.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.8±3.0 kJ/mol
Flash Point: 314.2±30.1 °C
Index of Refraction: 1.548
Molar Refractivity: 118.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 107.90
ACD/KOC (pH 5.5): 992.75
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 107.90
ACD/KOC (pH 7.4): 992.76
Polar Surface Area: 116 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 373.8±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-012  (Modified Grain method)
    Subcooled liquid VP: 7.02E-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):  1.638
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  110.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.85E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.226E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -13.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.851
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1063
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4903  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4458  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3366
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2361
 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):  9.36E-008 Pa (7.02E-010 mm Hg)
  Log Koa (Koawin est  ): 16.851
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.1 
       Octanol/air (Koa) model:  1.74E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.3791 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.405 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.442E+004
      Log Koc:  4.388 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.520E-013  L/mol-sec
  Kb Half-Life at pH 8: 6.240E+010  years  
  Kb Half-Life at pH 7: 6.240E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.787 (BCF = 61.27)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  5.85E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.196E+012  hours   (9.151E+010 days)
    Half-Life from Model Lake : 2.396E+013  hours   (9.983E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       2.3e-006        4.81         1000       
   Water     5.65            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  0.291           3.89e+004    0          
     Persistence Time: 7.09e+003 hr

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