ChemSpider 2D Image | TCMDC-124468 | C23H23N3O3S

TCMDC-124468

  • Molecular FormulaC23H23N3O3S
  • Average mass421.512 Da
  • Monoisotopic mass421.146027 Da
  • ChemSpider ID3237193

More details:

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

2-amino-3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(3-methylpiperidin-1-yl)methyl]-4H-chromen-4-one
2-Amino-3-(1,3-benzothiazol-2-yl)-8-[(3-methyl-1-piperidiniumyl)methyl]-4-oxo-4H-chromen-7-olat [German] [ACD/IUPAC Name]
2-Amino-3-(1,3-benzothiazol-2-yl)-8-[(3-methyl-1-piperidiniumyl)methyl]-4-oxo-4H-chromen-7-olate [ACD/IUPAC Name]
2-Amino-3-(1,3-benzothiazol-2-yl)-8-[(3-méthyl-1-pipéridiniumyl)méthyl]-4-oxo-4H-chromén-7-olate [French] [ACD/IUPAC Name]
Piperidinium, 1-[[2-amino-3-(2-benzothiazolyl)-7-hydroxy-4-oxo-4H-1-benzopyran-8-yl]methyl]-3-methyl-, inner salt [ACD/Index Name]
TCMDC-124468
2-amino-3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-[(3-methylpiperidin-1-yl)methyl]chromen-4-one
2-amino-3-(1,3-benzothiazol-2-yl)-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate
2-amino-3-(1,3-benzothiazol-2-yl)-8-[(3-methylpiperidinium-1-yl)methyl]-4-oxo-4H-chromen-7-olate
2-Amino-3-benzothiazol-2-yl-7-hydroxy-8-(3-methyl-piperidin-1-ylmethyl)-chromen-4-one
More...

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

EU-0050309 [DBID]
MLS000576790 [DBID]
SMR000198070 [DBID]
  • Miscellaneous

    • Bio Activity:

      XC50_3D7 (uM) (Plasmodium Falciparum, Malaria): 0.139944604 GlaxoSmithKline Malaria Set

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

Density:
Boiling Point: 590.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 311.2±32.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.61
ACD/LogD (pH 7.4): 0.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.26
Polar Surface Area: 121 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.58E-015  (Modified Grain method)
    Subcooled liquid VP: 3.8E-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):  127.1
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  594.41 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 :   8.39E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.180E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -19.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7500
   Biowin2 (Non-Linear Model)     :   0.2001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0131  (months      )
   Biowin4 (Primary Survey Model) :   3.0895  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1309
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2947
 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):  5.07E-010 Pa (3.8E-012 mm Hg)
  Log Koa (Koawin est  ): 22.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.92E+003 
       Octanol/air (Koa) model:  1.5E+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 = 352.8037 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.828 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    :  4.395E+005
      Log Koc:  5.643 

 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 = 1.017 (BCF = 10.4)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  8.39E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.433E+018  hours   (5.97E+016 days)
    Half-Life from Model Lake : 1.563E+019  hours   (6.512E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       1.73e-009       0.569        1000       
   Water     9.59            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.525           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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