ChemSpider 2D Image | 1-{[3-(2,5-Dimethoxyphenyl)-7-hydroxy-2-oxo-2H-chromen-8-yl]methyl}-4-methylpiperazinediium | C23H28N2O5

1-{[3-(2,5-Dimethoxyphenyl)-7-hydroxy-2-oxo-2H-chromen-8-yl]methyl}-4-methylpiperazinediium

  • Molecular FormulaC23H28N2O5
  • Average mass412.478 Da
  • Monoisotopic mass412.198730 Da
  • ChemSpider ID5443608

  • Charge - Charge

More details:

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

1-{[3-(2,5-Dimethoxyphenyl)-7-hydroxy-2-oxo-2H-chromen-8-yl]methyl}-4-methylpiperazindiium [German] [ACD/IUPAC Name]
1-{[3-(2,5-Dimethoxyphenyl)-7-hydroxy-2-oxo-2H-chromen-8-yl]methyl}-4-methylpiperazinediium [ACD/IUPAC Name]
1-{[3-(2,5-Diméthoxyphényl)-7-hydroxy-2-oxo-2H-chromén-8-yl]méthyl}-4-méthylpipérazinediium [French] [ACD/IUPAC Name]
Piperazinium, 1-[[3-(2,5-dimethoxyphenyl)-7-hydroxy-2-oxo-2H-1-benzopyran-8-yl]methyl]-4-methyl- [ACD/Index Name]

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

ZINC04085083 [DBID]

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

Density:
Boiling Point: 621.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.5±3.0 kJ/mol
Flash Point: 329.7±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.11
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 10.96
ACD/KOC (pH 7.4): 123.05
Polar Surface Area: 74 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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-013  (Modified Grain method)
    Subcooled liquid VP: 4.42E-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):  1116
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2560.1 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 :   1.80E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.856E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -18.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6954
   Biowin2 (Non-Linear Model)     :   0.9019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8628  (months      )
   Biowin4 (Primary Survey Model) :   3.1024  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1915
   Biowin6 (MITI Non-Linear Model):   0.0196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9818
 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):  5.89E-009 Pa (4.42E-011 mm Hg)
  Log Koa (Koawin est  ): 20.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  509 
       Octanol/air (Koa) model:  6.65E+007 
   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 = 273.7588 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.131 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 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    :  9.776E+004
      Log Koc:  4.990 

 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 = 1.068 (BCF = 11.71)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.59E+016  hours   (2.746E+015 days)
    Half-Life from Model Lake : 7.189E+017  hours   (2.995E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       3.71e-009       0.504        1000       
   Water     17.5            1.44e+003    1000       
   Soil      82.4            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 2.19e+003 hr

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