3-(2,5-Dimethoxyphenyl)-7-hydroxy-8-{[4-(2-hydroxyethyl)-1-piperazinyl]methyl}-4-methyl-2H-chromen-2-one

Molecular FormulaC₂₅H₃₀N₂O₆
Average mass454.516 Da
Monoisotopic mass454.210388 Da
ChemSpider ID4857445

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Names and Synonyms

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

2H-1-Benzopyran-2-one, 3-(2,5-dimethoxyphenyl)-7-hydroxy-8-[[4-(2-hydroxyethyl)-1-piperazinyl]methyl]-4-methyl- [ACD/Index Name]

3-(2,5-Dimethoxyphenyl)-7-hydroxy-8-{[4-(2-hydroxyethyl)-1-piperazinyl]methyl}-4-methyl-2H-chromen-2-on [German] [ACD/IUPAC Name]

3-(2,5-Dimethoxyphenyl)-7-hydroxy-8-{[4-(2-hydroxyethyl)-1-piperazinyl]methyl}-4-methyl-2H-chromen-2-one [ACD/IUPAC Name]

3-(2,5-Diméthoxyphényl)-7-hydroxy-8-{[4-(2-hydroxyéthyl)-1-pipérazinyl]méthyl}-4-méthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]

3-(2,5-dimethoxyphenyl)-7-hydroxy-8-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-4-methyl-2H-chromen-2-one

3-(2,5-dimethoxyphenyl)-7-hydroxy-8-((4-(2-hydroxyethyl)piperazin-1-yl)methyl)-4-methyl-2H-chromen-2-one

3-(2,5-dimethoxyphenyl)-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methylchromen-2-one

3-(2,5-Dimethoxy-phenyl)-7-hydroxy-8-[4-(2-hydroxy-ethyl)-piperazin-1-ylmethyl]-4-methyl-chromen-2-one

3-(2,5-dimethoxyphenyl)-7-hydroxy-8-{[4-(2-hydroxyethyl)piperazinyl]methyl}-4-methylchromen-2-one

3-(2,5-dimethoxyphenyl)-8-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-4-methyl-2-oxochromen-7-olate

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Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.3±0.1 g/cm³
Boiling Point:	677.7±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization:	104.5±3.0 kJ/mol
Flash Point:	363.6±31.5 °C
Index of Refraction:	1.610
Molar Refractivity:	123.5±0.3 cm³
#H bond acceptors:	8
#H bond donors:	2
#Freely Rotating Bonds:	7
#Rule of 5 Violations:	0

ACD/LogP:	3.03
ACD/LogD (pH 5.5):	1.41
ACD/BCF (pH 5.5):	3.37
ACD/KOC (pH 5.5):	35.00
ACD/LogD (pH 7.4):	2.40
ACD/BCF (pH 7.4):	32.64
ACD/KOC (pH 7.4):	339.20
Polar Surface Area:	92 Å²
Polarizability:	49.0±0.5 10^-24cm³
Surface Tension:	53.5±3.0 dyne/cm
Molar Volume:	356.2±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-017  (Modified Grain method)
    Subcooled liquid VP: 1.2E-014 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):  1366
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22966 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.107E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -22.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8332
   Biowin2 (Non-Linear Model)     :   0.9377
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9254  (months      )
   Biowin4 (Primary Survey Model) :   3.1683  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3142
   Biowin6 (MITI Non-Linear Model):   0.0338
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7235
 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):  1.6E-012 Pa (1.2E-014 mm Hg)
  Log Koa (Koawin est  ): 24.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.88E+006 
       Octanol/air (Koa) model:  3.25E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 295.5599 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.056 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.779E+004
      Log Koc:  4.250 

 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 = 0.090 (BCF = 1.23)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.111E+020  hours   (3.796E+019 days)
    Half-Life from Model Lake : 9.939E+021  hours   (4.141E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       1.52e-009       0.141        1000       
   Water     26.1            1.44e+003    1000       
   Soil      73.8            2.88e+003    1000       
   Sediment  0.0892          1.3e+004     0          
     Persistence Time: 1.77e+003 hr

Click to predict properties on the Chemicalize site

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3-(2,5-Dimethoxyphenyl)-7-hydroxy-8-{[4-(2-hydroxyethyl)-1-piperazinyl]methyl}-4-methyl-2H-chromen-2-one

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