ChemSpider 2D Image | 3-Hydroxy-4-[(4-methyl-1-piperazinyl)methyl]-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one | C19H24N2O3

3-Hydroxy-4-[(4-methyl-1-piperazinyl)methyl]-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one

  • Molecular FormulaC19H24N2O3
  • Average mass328.405 Da
  • Monoisotopic mass328.178680 Da
  • ChemSpider ID4529232

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

3-Hydroxy-4-[(4-methyl-1-piperazinyl)methyl]-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-on [German] [ACD/IUPAC Name]
3-Hydroxy-4-[(4-methyl-1-piperazinyl)methyl]-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one [ACD/IUPAC Name]
3-Hydroxy-4-[(4-méthyl-1-pipérazinyl)méthyl]-7,8,9,10-tétrahydro-6H-benzo[c]chromén-6-one [French] [ACD/IUPAC Name]
3-Hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one
6H-Dibenzo[b,d]pyran-6-one, 7,8,9,10-tetrahydro-3-hydroxy-4-[(4-methyl-1-piperazinyl)methyl]- [ACD/Index Name]
17792-12-0 [RN]
3-Hydroxy-4-(4-methyl-piperazin-1-ylmethyl)-7,8,9,10-tetrahydro-benzo[c]chromen-6-one
3-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
3-hydroxy-4-[(4-methylpiperazinyl)methyl]-7,8,9,10-tetrahydrobenzo[1,2-c]chromen-6-one
AC1NTHFK
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05154577 [DBID]
IFLab1_001659 [DBID]
NSC113790 [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: 537.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.5±3.0 kJ/mol
    Flash Point: 278.9±30.1 °C
    Index of Refraction: 1.647
    Molar Refractivity: 91.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.10
    ACD/LogD (pH 5.5): 0.32
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.37
    ACD/LogD (pH 7.4): 1.91
    ACD/BCF (pH 7.4): 13.48
    ACD/KOC (pH 7.4): 172.53
    Polar Surface Area: 53 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 62.0±5.0 dyne/cm
    Molar Volume: 251.7±5.0 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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.26E-011  (Modified Grain method)
    Subcooled liquid VP: 7.1E-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):  6419
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72796 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 :   2.19E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.561E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -14.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4707
   Biowin2 (Non-Linear Model)     :   0.2474
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1604  (months      )
   Biowin4 (Primary Survey Model) :   3.0666  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0924
   Biowin6 (MITI Non-Linear Model):   0.0248
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2989
 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):  9.47E-007 Pa (7.1E-009 mm Hg)
  Log Koa (Koawin est  ): 16.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.17 
       Octanol/air (Koa) model:  2.68E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 339.3204 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.696 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.771E+004
      Log Koc:  4.576 

 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 = 0.835 (BCF = 6.834)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.845E+012  hours   (2.019E+011 days)
    Half-Life from Model Lake : 5.285E+013  hours   (2.202E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       2.72e-007       0.025        1000       
   Water     23.4            1.44e+003    1000       
   Soil      76.5            2.88e+003    1000       
   Sediment  0.0912          1.3e+004     0          
     Persistence Time: 1.89e+003 hr

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