ChemSpider 2D Image | 6-Methoxy-3-{2-[(3-methylphenyl)amino]-1,3-thiazol-4-yl}-2H-chromen-2-one | C20H16N2O3S

6-Methoxy-3-{2-[(3-methylphenyl)amino]-1,3-thiazol-4-yl}-2H-chromen-2-one

  • Molecular FormulaC20H16N2O3S
  • Average mass364.418 Da
  • Monoisotopic mass364.088165 Da
  • ChemSpider ID1131064

More details:

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

2H-1-Benzopyran-2-one, 6-methoxy-3-[2-[(3-methylphenyl)amino]-4-thiazolyl]- [ACD/Index Name]
6-Methoxy-3-{2-[(3-methylphenyl)amino]-1,3-thiazol-4-yl}-2H-chromen-2-on [German] [ACD/IUPAC Name]
6-Methoxy-3-{2-[(3-methylphenyl)amino]-1,3-thiazol-4-yl}-2H-chromen-2-one [ACD/IUPAC Name]
6-Méthoxy-3-{2-[(3-méthylphényl)amino]-1,3-thiazol-4-yl}-2H-chromén-2-one [French] [ACD/IUPAC Name]
324065-00-1 [RN]
6-methoxy-3-(2-(m-tolylamino)thiazol-4-yl)-2H-chromen-2-one
6-METHOXY-3-[2-(3-METHYLANILINO)-1,3-THIAZOL-4-YL]CHROMEN-2-ONE

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

ZINC01187301 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 593.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.4±3.0 kJ/mol
Flash Point: 312.4±32.9 °C
Index of Refraction: 1.681
Molar Refractivity: 101.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 4.30
ACD/BCF (pH 5.5): 1083.04
ACD/KOC (pH 5.5): 5171.37
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1084.71
ACD/KOC (pH 7.4): 5179.35
Polar Surface Area: 89 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 62.2±3.0 dyne/cm
Molar Volume: 268.3±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) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-011  (Modified Grain method)
    Subcooled liquid VP: 3.85E-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):  0.2982
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.498 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.068E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -12.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7011
   Biowin2 (Non-Linear Model)     :   0.9444
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2661  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4511  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1231
   Biowin6 (MITI Non-Linear Model):   0.0157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3802
 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):  5.13E-007 Pa (3.85E-009 mm Hg)
  Log Koa (Koawin est  ): 17.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.84 
       Octanol/air (Koa) model:  1.9E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.3806 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.555 Hrs
   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
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.017E+004
      Log Koc:  4.604 

 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 = 3.114 (BCF = 1300)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.963E+011  hours   (1.651E+010 days)
    Half-Life from Model Lake : 4.324E+012  hours   (1.802E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              76.05  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.39  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       6.07e-006       0.55         1000       
   Water     8.38            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  17.2            8.1e+003     0          
     Persistence Time: 2.21e+003 hr

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