3-(1,3-Benzothiazol-2-yl)-7-hydroxy-8-[(4-methyl-1-piperazinyl)methyl]-4H-chromen-4-one

Molecular FormulaC₂₂H₂₁N₃O₃S
Average mass407.485 Da
Monoisotopic mass407.130371 Da
ChemSpider ID4605713

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Names and Synonyms

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

3-(1,3-Benzothiazol-2-yl)-7-hydroxy-8-[(4-methyl-1-piperazinyl)methyl]-4H-chromen-4-on [German] [ACD/IUPAC Name]

3-(1,3-Benzothiazol-2-yl)-7-hydroxy-8-[(4-methyl-1-piperazinyl)methyl]-4H-chromen-4-one [ACD/IUPAC Name]

3-(1,3-Benzothiazol-2-yl)-7-hydroxy-8-[(4-méthyl-1-pipérazinyl)méthyl]-4H-chromén-4-one [French] [ACD/IUPAC Name]

3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4H-chromen-4-one

4H-1-Benzopyran-4-one, 3-(2-benzothiazolyl)-7-hydroxy-8-[(4-methyl-1-piperazinyl)methyl]- [ACD/Index Name]

3-(1,3-benzothiazol-2-yl)-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate

3-(benzo[d]thiazol-2-yl)-7-hydroxy-8-((4-methylpiperazin-1-yl)methyl)-4H-chromen-4-one

3-Benzothiazol-2-yl-7-hydroxy-8-(4-methyl-piperazin-1-ylmethyl)-chromen-4-one

3-benzothiazol-2-yl-7-hydroxy-8-[(4-methylpiperazinyl)methyl]chromen-4-one

637747-60-5 [RN]

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Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.4±0.1 g/cm³
Boiling Point:	607.9±65.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization:	93.6±3.0 kJ/mol
Flash Point:	321.4±34.3 °C
Index of Refraction:	1.706
Molar Refractivity:	113.6±0.3 cm³
#H bond acceptors:	6
#H bond donors:	1
#Freely Rotating Bonds:	3
#Rule of 5 Violations:	0

ACD/LogP:	2.03
ACD/LogD (pH 5.5):	0.30
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	3.89
ACD/LogD (pH 7.4):	0.74
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	10.56
Polar Surface Area:	94 Å²
Polarizability:	45.0±0.5 10^-24cm³
Surface Tension:	67.9±3.0 dyne/cm
Molar Volume:	292.0±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.5E-014  (Modified Grain method)
    Subcooled liquid VP: 1.87E-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):  718.8
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1934.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.849E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -20.771  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3976
   Biowin2 (Non-Linear Model)     :   0.0108
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7648  (months      )
   Biowin4 (Primary Survey Model) :   2.7784  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2135
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6598
 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):  2.49E-009 Pa (1.87E-011 mm Hg)
  Log Koa (Koawin est  ): 23.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E+003 
       Octanol/air (Koa) model:  5.02E+010 
   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 = 421.8232 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.257 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 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    :  3.042E+005
      Log Koc:  5.483 

 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 = 0.417 (BCF = 2.615)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  4.14E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.855E+019  hours   (1.189E+018 days)
    Half-Life from Model Lake : 3.114E+020  hours   (1.298E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       1.9e-011        0.494        1000       
   Water     14.2            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  0.131           1.3e+004     0          
     Persistence Time: 2.4e+003 hr

Click to predict properties on the Chemicalize site

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3-(1,3-Benzothiazol-2-yl)-7-hydroxy-8-[(4-methyl-1-piperazinyl)methyl]-4H-chromen-4-one

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