ChemSpider 2D Image | 1-(2-Hydroxyethyl)-4-{[7-hydroxy-3-(2-methoxyphenyl)-2-methyl-4-oxo-4H-chromen-8-yl]methyl}piperazinediium | C24H30N2O5

1-(2-Hydroxyethyl)-4-{[7-hydroxy-3-(2-methoxyphenyl)-2-methyl-4-oxo-4H-chromen-8-yl]methyl}piperazinediium

  • Molecular FormulaC24H30N2O5
  • Average mass426.504 Da
  • Monoisotopic mass426.214386 Da
  • ChemSpider ID5918647

  • Charge - Charge

More details:

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

1-(2-Hydroxyethyl)-4-{[7-hydroxy-3-(2-methoxyphenyl)-2-methyl-4-oxo-4H-chromen-8-yl]methyl}piperazindiium [German] [ACD/IUPAC Name]
1-(2-Hydroxyethyl)-4-{[7-hydroxy-3-(2-methoxyphenyl)-2-methyl-4-oxo-4H-chromen-8-yl]methyl}piperazinediium [ACD/IUPAC Name]
1-(2-Hydroxyéthyl)-4-{[7-hydroxy-3-(2-méthoxyphényl)-2-méthyl-4-oxo-4H-chromén-8-yl]méthyl}pipérazinediium [French] [ACD/IUPAC Name]
Piperazinium, 1-(2-hydroxyethyl)-4-[[7-hydroxy-3-(2-methoxyphenyl)-2-methyl-4-oxo-4H-1-benzopyran-8-yl]methyl]- [ACD/Index Name]

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

ZINC05277831 [DBID]

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

Density:
Boiling Point: 644.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.9±3.0 kJ/mol
Flash Point: 343.6±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.05
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 1.05
ACD/KOC (pH 5.5): 14.77
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 3.09
ACD/KOC (pH 7.4): 43.55
Polar Surface Area: 85 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.97E-017  (Modified Grain method)
    Subcooled liquid VP: 3.31E-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):  90.31
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28452 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.548E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -17.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2438
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9821  (months      )
   Biowin4 (Primary Survey Model) :   2.9633  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1895
   Biowin6 (MITI Non-Linear Model):   0.0106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6092
 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):  4.41E-012 Pa (3.31E-014 mm Hg)
  Log Koa (Koawin est  ): 19.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.8E+005 
       Octanol/air (Koa) model:  6.89E+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 = 387.3452 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.882 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    77.005005 E-17 cm3/molecule-sec
      Half-Life =     0.015 Days (at 7E11 mol/cm3)
      Half-Life =     21.430 Min
   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    :  14.17
      Log Koc:  1.151 

 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 = -0.108 (BCF = 0.7803)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.398E+016  hours   (1.416E+015 days)
    Half-Life from Model Lake : 3.707E+017  hours   (1.545E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       1.48e-005       0.232        1000       
   Water     32.2            1.44e+003    1000       
   Soil      67.8            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.56e+003 hr

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