ChemSpider 2D Image | 3-Benzothiazol-2-yl-7-hydroxy-8-(4-methyl-piperazin-1-ylmethyl)-chromen-2-one | C22H21N3O3S

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

  • Molecular FormulaC22H21N3O3S
  • Average mass407.485 Da
  • Monoisotopic mass407.130371 Da
  • ChemSpider ID10353080

More details:

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

2H-1-Benzopyran-2-one, 3-(2-benzothiazolyl)-7-hydroxy-8-[(4-methyl-1-piperazinyl)methyl]- [ACD/Index Name]
3-(1,3-Benzothiazol-2-yl)-7-hydroxy-8-[(4-methyl-1-piperazinyl)methyl]-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-(1,3-Benzothiazol-2-yl)-7-hydroxy-8-[(4-methyl-1-piperazinyl)methyl]-2H-chromen-2-one [ACD/IUPAC Name]
3-(1,3-Benzothiazol-2-yl)-7-hydroxy-8-[(4-méthyl-1-pipérazinyl)méthyl]-2H-chromén-2-one [French] [ACD/IUPAC Name]
3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2H-chromen-2-one
3-Benzothiazol-2-yl-7-hydroxy-8-(4-methyl-piperazin-1-ylmethyl)-chromen-2-one
3-(benzo[d]thiazol-2-yl)-7-hydroxy-8-((4-methylpiperazin-1-yl)methyl)-2H-chromen-2-one
301682-51-9 [RN]
3-benzothiazol-2-yl-7-hydroxy-8-[(4-methylpiperazinyl)methyl]chromen-2-one
MFCD01847178

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 639.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.9±3.0 kJ/mol
    Flash Point: 340.6±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: 2.98
    ACD/LogD (pH 5.5): 0.75
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.21
    ACD/LogD (pH 7.4): 1.80
    ACD/BCF (pH 7.4): 7.99
    ACD/KOC (pH 7.4): 81.26
    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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-014  (Modified Grain method)
    Subcooled liquid VP: 4.62E-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):  1133
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3698.6 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 :   3.57E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.726E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -19.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4330
   Biowin2 (Non-Linear Model)     :   0.0966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9857  (months      )
   Biowin4 (Primary Survey Model) :   2.9525  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1827
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2741
 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):  6.16E-010 Pa (4.62E-012 mm Hg)
  Log Koa (Koawin est  ): 22.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.87E+003 
       Octanol/air (Koa) model:  3.44E+009 
   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 = 261.1927 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.484 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 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    :  1.138E+006
      Log Koc:  6.056 

 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 = 1.079 (BCF = 12)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.311E+018  hours   (1.379E+017 days)
    Half-Life from Model Lake : 3.612E+019  hours   (1.505E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       7.65e-010       0.517        1000       
   Water     17.3            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 2.2e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement