ChemSpider 2D Image | ibufenac | C12H16O2

ibufenac

  • Molecular FormulaC12H16O2
  • Average mass192.254 Da
  • Monoisotopic mass192.115036 Da
  • ChemSpider ID14516

More details:

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

(4-Isobutylphenyl)acetic acid [ACD/IUPAC Name]
(4-Isobutylphenyl)essigsäure [German] [ACD/IUPAC Name]
[4-(2-methylpropyl)phenyl]acetic acid
1553-60-2 [RN]
2-(4-isobutylphenyl)acetic acid
216-302-2 [EINECS]
4-(2-methylpropyl)-benzeneacetic acid
4-Isobutylphenylacetic acid
5V4WIX44VI
Acide (4-isobutylphényl)acétique [French] [ACD/IUPAC Name]
More...

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

1649 [DBID]
BRN 2046683 [DBID]
CCRIS 4693 [DBID]
D01963 [DBID]
NSC 99976 [DBID]
NSC99976 [DBID]
RD 11654 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 312.2±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.4±3.0 kJ/mol
Flash Point: 209.3±14.4 °C
Index of Refraction: 1.525
Molar Refractivity: 56.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 10.50
ACD/KOC (pH 5.5): 87.31
ACD/LogD (pH 7.4): 0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.40
Polar Surface Area: 37 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 183.1±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) =  3.38
    Log Kow (Exper. database match) =  3.35
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000201  (Modified Grain method)
    MP  (exp database):  85-87 deg C
    Subcooled liquid VP: 0.000754 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):  163.8
       log Kow used: 3.35 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  111.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.104E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (exp database)
  Log Kaw used:  -5.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8380
   Biowin2 (Non-Linear Model)     :   0.8885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9892  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8189  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1930
   Biowin6 (MITI Non-Linear Model):   0.1519
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 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):  0.101 Pa (0.000754 mm Hg)
  Log Koa (Koawin est  ): 8.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.98E-005 
       Octanol/air (Koa) model:  0.000118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00108 
       Mackay model           :  0.00238 
       Octanol/air (Koa) model:  0.00935 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.0870 E-12 cm3/molecule-sec
      Half-Life =     1.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.725 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00173 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  233.6
      Log Koc:  2.369 

 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: 3.35 (expkow database)

 Volatilization from Water:
    Henry LC:  1.14E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7123  hours   (296.8 days)
    Half-Life from Model Lake : 7.782E+004  hours   (3242 days)

 Removal In Wastewater Treatment:
    Total removal:              10.05  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.938           25.4         1000       
   Water     20.5            360          1000       
   Soil      77.9            720          1000       
   Sediment  0.671           3.24e+003    0          
     Persistence Time: 588 hr

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