ChemSpider 2D Image | piketoprofen | C22H20N2O2

piketoprofen

  • Molecular FormulaC22H20N2O2
  • Average mass344.406 Da
  • Monoisotopic mass344.152466 Da
  • ChemSpider ID62038

More details:

Featured data source
The Merck Index Online

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

2-(3-Benzoylphenyl)-N-(4-methyl-2-pyridinyl)propanamid [German] [ACD/IUPAC Name]
2-(3-Benzoylphenyl)-N-(4-methyl-2-pyridinyl)propanamide [ACD/IUPAC Name]
2-(3-Benzoylphényl)-N-(4-méthyl-2-pyridinyl)propanamide [French] [ACD/IUPAC Name]
2-(3-Benzoylphenyl)-N-(4-methyl-2-pyridyl)propionamide
2-(3-Benzoylphenyl)-N-(4-methylpyridin-2-yl)propanamide
3-Benzoyl-a-methyl-N-(4-methyl-2-pyridinyl)benzeneacetamide
60576-13-8 [RN]
benzeneacetamide, 3-benzoyl-α-methyl-N-(4-methyl-2-pyridinyl)- [ACD/Index Name]
piketoprofen [INN]
PIKETOPROFEN, (R)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

362QBC4NL0 [DBID]
4556 [DBID]
UNII:362QBC4NL0 [DBID]
2RW0K9F76A [DBID]
DF5KDK3NSW [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 583.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.2±3.0 kJ/mol
Flash Point: 306.7±30.1 °C
Index of Refraction: 1.629
Molar Refractivity: 102.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 541.33
ACD/KOC (pH 5.5): 3123.18
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 557.24
ACD/KOC (pH 7.4): 3214.93
Polar Surface Area: 59 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 288.1±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-011  (Modified Grain method)
    Subcooled liquid VP: 4.7E-009 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):  1.427
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80.976 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.023E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -13.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8834
   Biowin2 (Non-Linear Model)     :   0.8418
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0195  (months      )
   Biowin4 (Primary Survey Model) :   3.3831  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0291
   Biowin6 (MITI Non-Linear Model):   0.0159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9423
 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):  6.27E-007 Pa (4.7E-009 mm Hg)
  Log Koa (Koawin est  ): 18.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.79 
       Octanol/air (Koa) model:  3.48E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.1887 E-12 cm3/molecule-sec
      Half-Life =     0.878 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.530 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.858E+004
      Log Koc:  4.456 

 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 = 1.770 (BCF = 58.89)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.159E+012  hours   (1.316E+011 days)
    Half-Life from Model Lake : 3.446E+013  hours   (1.436E+012 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       4.43e-007       21.1         1000       
   Water     8.06            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  4.98            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

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