ChemSpider 2D Image | Indoprofen | C17H15NO3

Indoprofen

  • Molecular FormulaC17H15NO3
  • Average mass281.306 Da
  • Monoisotopic mass281.105194 Da
  • ChemSpider ID3587

More details:






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

(±)-Indoprofen
2-[4-(1-Oxo-1,3-dihydro-2H-isoindol-2-yl)phenyl]propanoic acid [ACD/IUPAC Name]
2-[4-(1-Oxo-1,3-dihydro-2H-isoindol-2-yl)phenyl]propansäure [German] [ACD/IUPAC Name]
250-833-0 [EINECS]
31842-01-0 [RN]
3689
Acide 2-[4-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)phényl]propanoïque [French] [ACD/IUPAC Name]
Benzeneacetic acid, 4-(1,3-dihydro-1-oxo-2H-isoindol-2-yl)-α-methyl- [ACD/Index Name]
CPE46ZU14N
More...

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

004T8726AU [DBID]
AIDS025462 [DBID]
AIDS-025462 [DBID]
B6NVN79HWF [DBID]
DivK1c_000401 [DBID]
I3132_SIGMA [DBID]
K 4277 [DBID]
KBio1_000401 [DBID]
KBio2_001421 [DBID]
KBio2_003989 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 511.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 263.0±30.1 °C
Index of Refraction: 1.643
Molar Refractivity: 77.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 9.74
ACD/KOC (pH 5.5): 87.60
ACD/LogD (pH 7.4): 0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.39
Polar Surface Area: 58 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 215.0±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) =  2.32
    Log Kow (Exper. database match) =  2.77
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-009  (Modified Grain method)
    MP  (exp database):  213-214 deg C
    Subcooled liquid VP: 1.62E-007 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):  67.87
       log Kow used: 2.77 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  104.6 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 :   1.00E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.835E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (exp database)
  Log Kaw used:  -11.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.158
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9511
   Biowin2 (Non-Linear Model)     :   0.9491
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8130  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9643  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1837
   Biowin6 (MITI Non-Linear Model):   0.0790
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4767
 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):  2.16E-005 Pa (1.62E-007 mm Hg)
  Log Koa (Koawin est  ): 14.158
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.139 
       Octanol/air (Koa) model:  35.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.834 
       Mackay model           :  0.917 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.9515 E-12 cm3/molecule-sec
      Half-Life =     0.447 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.359 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.876 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  134.4
      Log Koc:  2.128 

 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: 2.77 (expkow database)

 Volatilization from Water:
    Henry LC:  1E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.82E+009  hours   (4.092E+008 days)
    Half-Life from Model Lake : 1.071E+011  hours   (4.464E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       2.09e-005       10.7         1000       
   Water     17.5            360          1000       
   Soil      82.3            720          1000       
   Sediment  0.192           3.24e+003    0          
     Persistence Time: 767 hr




                    

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