ChemSpider 2D Image | 4-{[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]methyl}-6,7-dimethyl-2H-chromen-2-one | C24H26N2O4

4-{[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]methyl}-6,7-dimethyl-2H-chromen-2-one

  • Molecular FormulaC24H26N2O4
  • Average mass406.474 Da
  • Monoisotopic mass406.189270 Da
  • ChemSpider ID579325

More details:

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

2H-1-Benzopyran-2-one, 4-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]methyl]-6,7-dimethyl- [ACD/Index Name]
4-{[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]methyl}-6,7-dimethyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-{[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]methyl}-6,7-dimethyl-2H-chromen-2-one [ACD/IUPAC Name]
4-{[4-(1,3-Benzodioxol-5-ylméthyl)-1-pipérazinyl]méthyl}-6,7-diméthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
4-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-6,7-dimethyl-2H-chromen-2-one
4-((4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazin-1-yl)methyl)-6,7-dimethyl-2H-chromen-2-one
4-({4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}methyl)-6,7-dimethyl-2H-chromen-2-one
4-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-ylmethyl)-6,7-dimethyl-chromen-2-one
4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
4-{[4-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)piperazinyl]methyl}-6,7-dimethylchromen-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000083468 [DBID]
SMR000047026 [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: 576.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.3±3.0 kJ/mol
    Flash Point: 302.2±30.1 °C
    Index of Refraction: 1.626
    Molar Refractivity: 113.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.64
    ACD/LogD (pH 5.5): 1.73
    ACD/BCF (pH 5.5): 5.02
    ACD/KOC (pH 5.5): 38.90
    ACD/LogD (pH 7.4): 3.15
    ACD/BCF (pH 7.4): 131.77
    ACD/KOC (pH 7.4): 1021.43
    Polar Surface Area: 51 Å2
    Polarizability: 44.8±0.5 10-24cm3
    Surface Tension: 53.5±3.0 dyne/cm
    Molar Volume: 319.3±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.8E-012  (Modified Grain method)
    Subcooled liquid VP: 1.31E-009 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):  290.9
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1114.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.250E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -11.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2677
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7645  (months      )
   Biowin4 (Primary Survey Model) :   2.7577  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0014
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4329
 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):  1.75E-007 Pa (1.31E-009 mm Hg)
  Log Koa (Koawin est  ): 14.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.2 
       Octanol/air (Koa) model:  44.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 502.6214 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.322 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    23.289999 E-17 cm3/molecule-sec
      Half-Life =     0.049 Days (at 7E11 mol/cm3)
      Half-Life =      1.181 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3617
      Log Koc:  3.558 

 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 = 1.094 (BCF = 12.43)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.113E+010  hours   (1.714E+009 days)
    Half-Life from Model Lake : 4.487E+011  hours   (1.87E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       0.000186        0.357        1000       
   Water     17.1            1.44e+003    1000       
   Soil      82.8            2.88e+003    1000       
   Sediment  0.108           1.3e+004     0          
     Persistence Time: 2.19e+003 hr

    Click to predict properties on the Chemicalize site


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