ChemSpider 2D Image | L-655,240 | C21H21ClFNO2

L-655,240

  • Molecular FormulaC21H21ClFNO2
  • Average mass373.848 Da
  • Monoisotopic mass373.124481 Da
  • ChemSpider ID108878

More details:

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

103253-15-2 [RN]
1H-Indole-2-propanoic acid, 1-[(4-chlorophenyl)methyl]-5-fluoro-α,α,3-trimethyl- [ACD/Index Name]
3-[1-(4-Chlorbenzyl)-5-fluor-3-methyl-1H-indol-2-yl]-2,2-dimethylpropansäure [German] [ACD/IUPAC Name]
3-[1-(4-Chlorobenzyl)-5-fluoro-3-methyl-1H-indol-2-yl]-2,2-dimethylpropanoic acid [ACD/IUPAC Name]
3-[1-[(4-chlorophenyl)methyl]-5-fluoro-3-methyl-2-indolyl]-2,2-dimethylpropanoic acid
Acide 3-[1-(4-chlorobenzyl)-5-fluoro-3-méthyl-1H-indol-2-yl]-2,2-diméthylpropanoïque [French] [ACD/IUPAC Name]
L-655,240
[103253-15-2] [RN]
1-((4-Chlorophenyl)methyl)-5-fluoro-??,??-3-trimethyl-(1H)-indole-2-propanoic acid
1-((4-chlorophenyl)methyl)-5-fluoro-a,a-3-trimethyl-(1h)-indole-2-propanoic acid
More...

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

EU-0100670 [DBID]
HWA 486 | RS-34821 | [DBID]
L 655240 [DBID]
L-655240 [DBID]
L9539_SIGMA [DBID]
Lopac-L-9539 [DBID]
NCGC00015618-01 [DBID]
NCGC00025263-01 [DBID]
Tocris-1698 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 1698
      Potent and selective thromboxane A2/prostaglandin endoperoxide receptor antagonist. pA2 values are 8 - 8.4 in guinea pig smooth muscle; IC50 = 7 nM for inhibition of human platelet aggregation. Orally active in vivo. Tocris Bioscience 1698
      Potent and selective thromboxane A2/prostaglandin endoperoxide receptor antagonist. pA2 values are 8 - 8.4 in guinea pig smooth muscle; IC50 = 7 nM for inhibition of human platelet aggregation. Orally active in vivo. Tocris Bioscience 1698
      Potent, selective thromboxane A2/prostaglandin endoperoxide antagonist Tocris Bioscience 1698
      Prostanoid Receptors Tocris Bioscience 1698

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

Density: 1.2±0.1 g/cm3
Boiling Point: 548.7±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: 285.7±30.1 °C
Index of Refraction: 1.581
Molar Refractivity: 101.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.76
ACD/LogD (pH 5.5): 5.07
ACD/BCF (pH 5.5): 2761.63
ACD/KOC (pH 5.5): 6136.72
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 44.70
ACD/KOC (pH 7.4): 99.34
Polar Surface Area: 42 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 39.9±7.0 dyne/cm
Molar Volume: 305.3±7.0 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) =  6.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.17E-010  (Modified Grain method)
    Subcooled liquid VP: 5.29E-008 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):  0.01508
       log Kow used: 6.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027436 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 :   2.80E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.013E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.87  (KowWin est)
  Log Kaw used:  -8.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4247
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7622  (months      )
   Biowin4 (Primary Survey Model) :   3.2515  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1393
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0417
 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):  7.05E-006 Pa (5.29E-008 mm Hg)
  Log Koa (Koawin est  ): 15.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.425 
       Octanol/air (Koa) model:  1.59E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.7445 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.249E+005
      Log Koc:  5.352 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.043E+007  hours   (1.685E+006 days)
    Half-Life from Model Lake : 4.411E+008  hours   (1.838E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.78  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.00  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       0.00134         1.25         1000       
   Water     1.37            1.44e+003    1000       
   Soil      42.1            2.88e+003    1000       
   Sediment  56.5            1.3e+004     0          
     Persistence Time: 5.86e+003 hr

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