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Search term: NSCKGTDRMZINFP-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 7,8-Dihydroxy-4-{[4-(4-methoxyphenyl)-1-piperazinyl]methyl}-2H-chromen-2-one | C21H22N2O5

7,8-Dihydroxy-4-{[4-(4-methoxyphenyl)-1-piperazinyl]methyl}-2H-chromen-2-one

  • Molecular FormulaC21H22N2O5
  • Average mass382.410 Da
  • Monoisotopic mass382.152863 Da
  • ChemSpider ID4614444

More details:

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

2H-1-Benzopyran-2-one, 7,8-dihydroxy-4-[[4-(4-methoxyphenyl)-1-piperazinyl]methyl]- [ACD/Index Name]
7,8-Dihydroxy-4-{[4-(4-methoxyphenyl)-1-piperazinyl]methyl}-2H-chromen-2-on [German] [ACD/IUPAC Name]
7,8-Dihydroxy-4-{[4-(4-methoxyphenyl)-1-piperazinyl]methyl}-2H-chromen-2-one [ACD/IUPAC Name]
7,8-Dihydroxy-4-{[4-(4-méthoxyphényl)-1-pipérazinyl]méthyl}-2H-chromén-2-one [French] [ACD/IUPAC Name]
7,8-dihydroxy-4-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-2H-chromen-2-one
4-[[4-(4-Methoxyphenyl)piperazin-1-Yl]methyl]-7,8-Bis(Oxidanyl)chromen-2-One
6XZ
7,8-dihydroxy-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one
7,8-Dihydroxy-4-[4-(4-methoxy-phenyl)-piperazin-1-ylmethyl]-chromen-2-one
859862-42-3 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 628.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.3±3.0 kJ/mol
    Flash Point: 333.6±31.5 °C
    Index of Refraction: 1.650
    Molar Refractivity: 102.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.05
    ACD/LogD (pH 5.5): 0.87
    ACD/BCF (pH 5.5): 1.20
    ACD/KOC (pH 5.5): 15.31
    ACD/LogD (pH 7.4): 1.90
    ACD/BCF (pH 7.4): 13.16
    ACD/KOC (pH 7.4): 168.19
    Polar Surface Area: 82 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 60.8±3.0 dyne/cm
    Molar Volume: 282.3±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-014  (Modified Grain method)
    Subcooled liquid VP: 5.46E-012 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):  2433
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20075 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 :   2.35E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.715E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -19.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.117
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6927
   Biowin2 (Non-Linear Model)     :   0.7820
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0393  (months      )
   Biowin4 (Primary Survey Model) :   3.1055  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2564
   Biowin6 (MITI Non-Linear Model):   0.0355
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9821
 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):  7.28E-010 Pa (5.46E-012 mm Hg)
  Log Koa (Koawin est  ): 21.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.12E+003 
       Octanol/air (Koa) model:  3.21E+008 
   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 = 297.9643 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.846 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    :  2.992E+004
      Log Koc:  4.476 

 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 = 0.920 (BCF = 8.312)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.872E+017  hours   (2.03E+016 days)
    Half-Life from Model Lake : 5.315E+018  hours   (2.215E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       4.29e-009       0.604        1000       
   Water     21.1            1.44e+003    1000       
   Soil      78.8            2.88e+003    1000       
   Sediment  0.0945          1.3e+004     0          
     Persistence Time: 1.99e+003 hr

    Click to predict properties on the Chemicalize site


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