ChemSpider 2D Image | TCMDC-124016 | C21H25N3O3S

TCMDC-124016

  • Molecular FormulaC21H25N3O3S
  • Average mass399.507 Da
  • Monoisotopic mass399.161652 Da
  • ChemSpider ID921755

More details:

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

2-Amino-6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(1-piperidinylmethyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
2-Amino-6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(1-piperidinylmethyl)-4H-chromen-4-one [ACD/IUPAC Name]
2-Amino-6-éthyl-7-hydroxy-3-(4-méthyl-1,3-thiazol-2-yl)-8-(1-pipéridinylméthyl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
2-Amino-6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(piperidin-1-ylmethyl)-4H-chromen-4-one
4H-1-Benzopyran-4-one, 2-amino-6-ethyl-7-hydroxy-3-(4-methyl-2-thiazolyl)-8-(1-piperidinylmethyl)- [ACD/Index Name]
TCMDC-124016
2-amino-6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate
2-amino-6-ethyl-7-hydroxy-3-(4-methyl(1,3-thiazol-2-yl))-8-(piperidylmethyl)chromen-4-one
2-amino-6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-4-one
2-amino-6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[(piperidin-1-yl)methyl]-4H-chromen-4-one
More...

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

BAS 05612764 [DBID]
  • Miscellaneous

    • Bio Activity:

      XC50_3D7 (uM) (Plasmodium Falciparum, Malaria): 0.658437703 GlaxoSmithKline Malaria Set

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

Density: 1.3±0.1 g/cm3
Boiling Point: 567.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.3±3.0 kJ/mol
Flash Point: 296.7±32.9 °C
Index of Refraction: 1.651
Molar Refractivity: 110.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.61
ACD/LogD (pH 7.4): 0.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.31
Polar Surface Area: 117 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 63.1±3.0 dyne/cm
Molar Volume: 301.4±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-013  (Modified Grain method)
    Subcooled liquid VP: 6.75E-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):  176.9
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2714.2 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 :   1.05E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.093E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -18.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.677
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8698
   Biowin2 (Non-Linear Model)     :   0.5202
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9120  (months      )
   Biowin4 (Primary Survey Model) :   2.9841  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1052
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5660
 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):  9E-009 Pa (6.75E-011 mm Hg)
  Log Koa (Koawin est  ): 21.677
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  333 
       Octanol/air (Koa) model:  1.17E+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 = 152.2287 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.843 Hrs
   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    :  1.264E+005
      Log Koc:  5.102 

 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 = 1.011 (BCF = 10.26)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.115E+017  hours   (4.644E+015 days)
    Half-Life from Model Lake : 1.216E+018  hours   (5.066E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       1.09e-009       1.03         1000       
   Water     9.61            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.513           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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