ChemSpider 2D Image | 6-Chloro-4-{[4-(4-methoxyphenyl)-1-piperazinyl]methyl}-5,7-dimethyl-2H-chromen-2-one | C23H25ClN2O3

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

  • Molecular FormulaC23H25ClN2O3
  • Average mass412.909 Da
  • Monoisotopic mass412.155365 Da
  • ChemSpider ID579034

More details:

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

2H-1-Benzopyran-2-one, 6-chloro-4-[[4-(4-methoxyphenyl)-1-piperazinyl]methyl]-5,7-dimethyl- [ACD/Index Name]
6-Chlor-4-{[4-(4-methoxyphenyl)-1-piperazinyl]methyl}-5,7-dimethyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
6-Chloro-4-{[4-(4-methoxyphenyl)-1-piperazinyl]methyl}-5,7-dimethyl-2H-chromen-2-one [ACD/IUPAC Name]
6-Chloro-4-{[4-(4-méthoxyphényl)-1-pipérazinyl]méthyl}-5,7-diméthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
6-chloro-4-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-5,7-dimethyl-2H-chromen-2-one
6-chloro-4-((4-(4-methoxyphenyl)piperazin-1-yl)methyl)-5,7-dimethyl-2H-chromen-2-one
6-chloro-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5,7-dimethylchromen-2-one
6-Chloro-4-[4-(4-methoxy-phenyl)-piperazin-1-ylmethyl]-5,7-dimethyl-chromen-2-one
6-chloro-4-{[4-(4-methoxyphenyl)piperazinyl]methyl}-5,7-dimethylchromen-2-one
850746-00-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000083475 [DBID]
SMR000046691 [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: 597.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.9±3.0 kJ/mol
    Flash Point: 314.9±30.1 °C
    Index of Refraction: 1.605
    Molar Refractivity: 113.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.28
    ACD/LogD (pH 5.5): 2.90
    ACD/BCF (pH 5.5): 41.31
    ACD/KOC (pH 5.5): 189.37
    ACD/LogD (pH 7.4): 4.23
    ACD/BCF (pH 7.4): 891.18
    ACD/KOC (pH 7.4): 4085.74
    Polar Surface Area: 42 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 330.0±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-011  (Modified Grain method)
    Subcooled liquid VP: 4.02E-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):  8.41
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.396 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.718E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -9.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3351
   Biowin2 (Non-Linear Model)     :   0.0560
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6860  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8815  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0289
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2000
 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):  5.36E-007 Pa (4.02E-009 mm Hg)
  Log Koa (Koawin est  ): 13.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.6 
       Octanol/air (Koa) model:  5.43 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 349.7955 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.016 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.158817 E-17 cm3/molecule-sec
      Half-Life =     0.113 Days (at 7E11 mol/cm3)
      Half-Life =      2.707 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.001E+004
      Log Koc:  4.477 

 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 = 2.446 (BCF = 279.1)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.748E+007  hours   (3.645E+006 days)
    Half-Life from Model Lake : 9.543E+008  hours   (3.976E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       0.0033          0.577        1000       
   Water     5.3             4.32e+003    1000       
   Soil      91.8            8.64e+003    1000       
   Sediment  2.88            3.89e+004    0          
     Persistence Time: 5.67e+003 hr

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