ChemSpider 2D Image | IBUPROFENPICONOL | C19H23NO2

IBUPROFENPICONOL

  • Molecular FormulaC19H23NO2
  • Average mass297.391 Da
  • Monoisotopic mass297.172882 Da
  • ChemSpider ID3545

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

(PYRIDIN-2-YL)METHYL 2-[4-(2-METHYLPROPYL)PHENYL]PROPANOATE
112017-99-9 [RN]
2-(4-Isobutylphényl)propanoate de 2-pyridinylméthyle [French] [ACD/IUPAC Name]
264-979-8 [EINECS]
2-Pyridinylmethyl 2-(4-isobutylphenyl)propanoate [ACD/IUPAC Name]
2-Pyridinylmethyl-2-(4-isobutylphenyl)propanoat [German] [ACD/IUPAC Name]
Benzeneacetic acid, α-methyl-4-(2-methylpropyl)-, 2-pyridinylmethyl ester [ACD/Index Name]
ibuprofen piconol
IBUPROFENPICONOL
MFCD00866018 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

B0F91K5U4N [DBID]
UNII:B0F91K5U4N [DBID]
Be 100 [DBID]
BE-100 [DBID]
D01122 [DBID]
U 75630 [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: 402.9±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.4±3.0 kJ/mol
    Flash Point: 197.5±24.6 °C
    Index of Refraction: 1.543
    Molar Refractivity: 88.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.47
    ACD/LogD (pH 5.5): 4.44
    ACD/BCF (pH 5.5): 1387.74
    ACD/KOC (pH 5.5): 6165.46
    ACD/LogD (pH 7.4): 4.44
    ACD/BCF (pH 7.4): 1397.75
    ACD/KOC (pH 7.4): 6209.91
    Polar Surface Area: 39 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 40.8±3.0 dyne/cm
    Molar Volume: 279.6±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-006  (Modified Grain method)
    Subcooled liquid VP: 2.38E-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):  14.6
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6401 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.13E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.334E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -6.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.638
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7349
   Biowin2 (Non-Linear Model)     :   0.9154
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3183  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4918  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0328
   Biowin6 (MITI Non-Linear Model):   0.0415
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2705
 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):  0.00317 Pa (2.38E-005 mm Hg)
  Log Koa (Koawin est  ): 11.638
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000945 
       Octanol/air (Koa) model:  0.107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.033 
       Mackay model           :  0.0703 
       Octanol/air (Koa) model:  0.895 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.8825 E-12 cm3/molecule-sec
      Half-Life =     0.830 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.963 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0517 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.486E+004
      Log Koc:  4.929 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.039E-001  L/mol-sec
  Kb Half-Life at pH 8:      77.194  days   
  Kb Half-Life at pH 7:       2.113  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.123 (BCF = 1327)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  5.13E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.968E+005  hours   (8201 days)
    Half-Life from Model Lake : 2.147E+006  hours   (8.947E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       0.0306          19.9         1000       
   Water     8.54            900          1000       
   Soil      73.5            1.8e+003     1000       
   Sediment  17.9            8.1e+003     0          
     Persistence Time: 2.14e+003 hr

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