ChemSpider 2D Image | isoprofen | C15H20O2

isoprofen

  • Molecular FormulaC15H20O2
  • Average mass232.318 Da
  • Monoisotopic mass232.146332 Da
  • ChemSpider ID62013

More details:

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

18751GAD0P
1H-Indene-5-acetic acid, 2,3-dihydro-α-methyl-2-(1-methylethyl)- [ACD/Index Name]
2-(2-Isopropyl-2,3-dihydro-1H-inden-5-yl)propanoic acid [ACD/IUPAC Name]
2-(2-Isopropyl-2,3-dihydro-1H-inden-5-yl)propansäure [German] [ACD/IUPAC Name]
2,3-Dihydro-a-methyl-2-(1-methylethyl)-1H-indene-5-acetic Acid
2-Isopropyl-a-methyl-5-indanacetic Acid
57144-56-6 [RN]
Acide 2-(2-isopropyl-2,3-dihydro-1H-indén-5-yl)propanoïque [French] [ACD/IUPAC Name]
isoprofen [INN]
isoprofène [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4502 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 361.7±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 258.6±14.4 °C
Index of Refraction: 1.545
Molar Refractivity: 68.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 80.69
ACD/KOC (pH 5.5): 385.42
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 1.29
ACD/KOC (pH 7.4): 6.14
Polar Surface Area: 37 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 215.3±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00017 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):  5.139
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.971 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 :   2.56E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.398E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -3.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.850
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7096
   Biowin2 (Non-Linear Model)     :   0.5873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0504  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8981  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1725
   Biowin6 (MITI Non-Linear Model):   0.0596
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0313
 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):  0.0227 Pa (0.00017 mm Hg)
  Log Koa (Koawin est  ): 8.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000132 
       Octanol/air (Koa) model:  0.000174 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00476 
       Mackay model           :  0.0105 
       Octanol/air (Koa) model:  0.0137 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.3940 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.569 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.658750 E-17 cm3/molecule-sec
      Half-Life =     0.091 Days (at 7E11 mol/cm3)
      Half-Life =      2.173 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00762 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  797.1
      Log Koc:  2.902 

 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: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      350.2  hours   (14.59 days)
    Half-Life from Model Lake :       3948  hours   (164.5 days)

 Removal In Wastewater Treatment:
    Total removal:              73.18  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.50  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0657          0.747        1000       
   Water     19.5            360          1000       
   Soil      63.7            720          1000       
   Sediment  16.8            3.24e+003    0          
     Persistence Time: 544 hr

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