ChemSpider 2D Image | 6-Ethyl-7-hydroxy-4-{[4-(2-hydroxyethyl)-1-piperazinyl]methyl}-2H-chromen-2-one | C18H24N2O4

6-Ethyl-7-hydroxy-4-{[4-(2-hydroxyethyl)-1-piperazinyl]methyl}-2H-chromen-2-one

  • Molecular FormulaC18H24N2O4
  • Average mass332.394 Da
  • Monoisotopic mass332.173615 Da
  • ChemSpider ID4535989

More details:

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

2H-1-Benzopyran-2-one, 6-ethyl-7-hydroxy-4-[[4-(2-hydroxyethyl)-1-piperazinyl]methyl]- [ACD/Index Name]
6-ethyl-7-hydroxy-4-[[4-(2-hydroxyethyl)-1-piperazinyl]methyl]-1-benzopyran-2-one
6-Ethyl-7-hydroxy-4-{[4-(2-hydroxyethyl)-1-piperazinyl]methyl}-2H-chromen-2-on [German] [ACD/IUPAC Name]
6-Ethyl-7-hydroxy-4-{[4-(2-hydroxyethyl)-1-piperazinyl]methyl}-2H-chromen-2-one [ACD/IUPAC Name]
6-Éthyl-7-hydroxy-4-{[4-(2-hydroxyéthyl)-1-pipérazinyl]méthyl}-2H-chromén-2-one [French] [ACD/IUPAC Name]
6-ethyl-7-hydroxy-4-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-2H-chromen-2-one
piperazinium, 1-[(6-ethyl-7-hydroxy-2-oxo-2H-1-benzopyran-4-yl)methyl]-4-(2-hydroxyethyl)-, inner salt
6-ethyl-4-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-2-oxochromen-7-olate
6-ethyl-4-{[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl}-2-oxo-2H-chromen-7-olate
6-ethyl-7-hydroxy-4-((4-(2-hydroxyethyl)piperazin-1-yl)methyl)-2H-chromen-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000083755 [DBID]
SMR000047492 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 554.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.9±3.0 kJ/mol
    Flash Point: 289.0±30.1 °C
    Index of Refraction: 1.601
    Molar Refractivity: 90.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.00
    ACD/LogD (pH 5.5): -0.18
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.43
    ACD/LogD (pH 7.4): 1.20
    ACD/BCF (pH 7.4): 4.22
    ACD/KOC (pH 7.4): 83.30
    Polar Surface Area: 73 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 54.5±3.0 dyne/cm
    Molar Volume: 263.6±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) =  0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.19E-013  (Modified Grain method)
    Subcooled liquid VP: 6.26E-011 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):  1.3e+005
       log Kow used: 0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   1.16E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.746E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.44  (KowWin est)
  Log Kaw used:  -18.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6822
   Biowin2 (Non-Linear Model)     :   0.6285
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2367  (months      )
   Biowin4 (Primary Survey Model) :   3.1217  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3172
   Biowin6 (MITI Non-Linear Model):   0.0822
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7961
 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):  8.35E-009 Pa (6.26E-011 mm Hg)
  Log Koa (Koawin est  ): 18.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  359 
       Octanol/air (Koa) model:  1.43E+006 
   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 = 269.2930 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.598 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  1653
      Log Koc:  3.218 

 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: 0.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.202E+016  hours   (3.834E+015 days)
    Half-Life from Model Lake : 1.004E+018  hours   (4.183E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.7e-009        0.647        1000       
   Water     47.6            1.44e+003    1000       
   Soil      52.3            2.88e+003    1000       
   Sediment  0.095           1.3e+004     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


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