ChemSpider 2D Image | XAP044 | C15H9IO4

XAP044

  • Molecular FormulaC15H9IO4
  • Average mass380.134 Da
  • Monoisotopic mass379.954529 Da
  • ChemSpider ID4558326

More details:

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

196928-50-4 [RN]
4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-iodophenoxy)- [ACD/Index Name]
7-Hydroxy-3-(4-iodophenoxy)-4H-chromen-4-one [ACD/IUPAC Name]
7-Hydroxy-3-(4-iodophénoxy)-4H-chromén-4-one [French] [ACD/IUPAC Name]
7-Hydroxy-3-(4-iodphenoxy)-4H-chromen-4-on [German] [ACD/IUPAC Name]
MFCD00525548
XAP 044
XAP044
[196928-50-4] [RN]
7-hydroxy-3-(4-iodophenoxy)-4H-1-benzopyran-4-one
More...

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

CCRIS 4693 [DBID]
ZINC00630346 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 5248
      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB1599
      Glutamate (Metabotropic) Group III Receptors Tocris Bioscience 5248
      Glutamate (Metabotropic) Receptors Tocris Bioscience 5248
      Novel, selective mGlu<sub>7</sub> antagonist Hello Bio HB1599
      Novel, selective mGlu<sub>7</sub> receptor antagonist. Shows novel molecular mode of pharmacological action. Acts as an orthosteric like antagonist and binds at a binding pocket in the Venus flytrap domain. Inhibits long term potentiation (LTP) in the lateral amygdala in a mGlu<sub>7</sub> dependent manner (IC<sub>50</sub> = 88 nM). Shows anti-stress, anxiolytic and anti-depressant actions. Blood-brain barrier permeable. Hello Bio HB1599
      Potent and selective mGlu7 antagonist Tocris Bioscience 5248
      Potent and selective mGlu7 antagonist (IC50 = 88 nM); inhibits lateral amygdala long term potentiation (LTP) in brain slices from wild type mice. Displays no effects on the LTP of mGlu7 deficient mice . Exhibits novel activity by binding to the mGlu7 Venus flytrap domain (VFTD). Exhibits anti-anxiety effects in rodent models. Brain penetrant. Tocris Bioscience 5248
      Potent and selective mGlu7 antagonist (IC50 = 88 nM); inhibits lateral amygdala long term potentiation (LTP) in brain slices from wild type mice. Displays no effects on the LTP of mGlu7 deficient mice. Exhibits novel activity by binding to the mGlu7 Venus flytrap domain (VFTD). Exhibits anti-anxiety effects in rodent models. Brain penetrant. Tocris Bioscience 5248
      Receptors & Transporters/G protein coupled receptors/Metabotropic glutamate/Group III (mGlu<sub>4</sub>, mGlu<sub>6</sub>, mGlu<sub>7</sub>, mGlu<sub>8</sub>) Hello Bio HB1599

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

Density: 1.9±0.1 g/cm3
Boiling Point: 485.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 247.5±28.7 °C
Index of Refraction: 1.718
Molar Refractivity: 80.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 456.47
ACD/KOC (pH 5.5): 2739.34
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 80.86
ACD/KOC (pH 7.4): 485.24
Polar Surface Area: 56 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 66.3±3.0 dyne/cm
Molar Volume: 205.1±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-009  (Modified Grain method)
    Subcooled liquid VP: 5.73E-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):  10.1
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1997 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.051E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -9.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.444
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1944
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2318  (months      )
   Biowin4 (Primary Survey Model) :   3.3439  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1667
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1394
 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):  7.64E-006 Pa (5.73E-008 mm Hg)
  Log Koa (Koawin est  ): 13.444
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.393 
       Octanol/air (Koa) model:  6.82 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.934 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.5550 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.557 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.375000 E-17 cm3/molecule-sec
      Half-Life =     0.262 Days (at 7E11 mol/cm3)
      Half-Life =      6.287 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1624
      Log Koc:  3.211 

 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 = 1.331 (BCF = 21.43)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.413E+008  hours   (1.006E+007 days)
    Half-Life from Model Lake : 2.633E+009  hours   (1.097E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       0.000457        0.946        1000       
   Water     8.92            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.37            1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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