ChemSpider 2D Image | Pelubiprofen | C16H18O3

Pelubiprofen

  • Molecular FormulaC16H18O3
  • Average mass258.312 Da
  • Monoisotopic mass258.125580 Da
  • ChemSpider ID4445391

  • Double-bond stereo - Double-bond stereo

More details:

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

(±)-p-[[(E)-2-Oxocyclohexylidene]methyl]hydratropic Acid
2-{4-[(E)-(2-Oxocyclohexyliden)methyl]phenyl}propansäure [German] [ACD/IUPAC Name]
2-{4-[(E)-(2-Oxocyclohexylidene)methyl]phenyl}propanoic acid [ACD/IUPAC Name]
69956-77-0 [RN]
Acide 2-{4-[(E)-(2-oxocyclohexylidène)méthyl]phényl}propanoïque [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-methyl-4-[(E)-(2-oxocyclohexylidene)methyl]- [ACD/Index Name]
Pelubiprofen [INN]
Pélubiprofène [French] [INN]
Pelubiprofeno [Spanish] [INN]
Pelubiprofenum [Latin] [INN]
More...

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

1619C79FVJ [DBID]
7536 [DBID]
UNII:1619C79FVJ [DBID]
CS 670 [DBID]
CS-670 [DBID]
D01865 [DBID]
RS-2131 [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: 457.4±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 244.5±22.2 °C
Index of Refraction: 1.605
Molar Refractivity: 74.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 8.87
ACD/KOC (pH 5.5): 73.09
ACD/LogD (pH 7.4): 0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.20
Polar Surface Area: 54 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 215.4±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-007  (Modified Grain method)
    Subcooled liquid VP: 4.97E-006 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):  79.05
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.345 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.015E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -9.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.508
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7588
   Biowin2 (Non-Linear Model)     :   0.5269
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8956  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7699  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3512
   Biowin6 (MITI Non-Linear Model):   0.2268
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4653
 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):  0.000663 Pa (4.97E-006 mm Hg)
  Log Koa (Koawin est  ): 12.508
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00453 
       Octanol/air (Koa) model:  0.791 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.141 
       Mackay model           :  0.266 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.6053 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.386 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.203 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  281.9
      Log Koc:  2.450 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.071E+007  hours   (2.53E+006 days)
    Half-Life from Model Lake : 6.623E+008  hours   (2.76E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.000324        1.17         1000       
   Water     16.4            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.497           3.24e+003    0          
     Persistence Time: 780 hr

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