ChemSpider 2D Image | {4-Amino-2-[(4-methoxyphenyl)amino]-1,3-thiazol-5-yl}(4-methoxyphenyl)methanone | C18H17N3O3S

{4-Amino-2-[(4-methoxyphenyl)amino]-1,3-thiazol-5-yl}(4-methoxyphenyl)methanone

  • Molecular FormulaC18H17N3O3S
  • Average mass355.411 Da
  • Monoisotopic mass355.099060 Da
  • ChemSpider ID354219

More details:

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

{4-Amino-2-[(4-methoxyphenyl)amino]-1,3-thiazol-5-yl}(4-methoxyphenyl)methanon [German] [ACD/IUPAC Name]
{4-Amino-2-[(4-methoxyphenyl)amino]-1,3-thiazol-5-yl}(4-methoxyphenyl)methanone [ACD/IUPAC Name]
{4-Amino-2-[(4-méthoxyphényl)amino]-1,3-thiazol-5-yl}(4-méthoxyphényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [4-amino-2-[(4-methoxyphenyl)amino]-5-thiazolyl](4-methoxyphenyl)- [ACD/Index Name]
(2Z)-5-(4-methoxybenzoyl)-2-[(4-methoxyphenyl)imino]-2,3-dihydro-1,3-thiazol-4-amine
(2Z)-5-(4-methoxybenzoyl)-2-[(4-methoxyphenyl)imino]-3H-1,3-thiazol-4-amine
(2Z)-5-[(4-methoxyphenyl)carbonyl]-2-[(4-methoxyphenyl)imino]-2,3-dihydro-1,3-thiazol-4-amine
[4-amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl](4-methoxyphenyl)methanone
[4-amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-(4-methoxyphenyl)methanone
[4-Amino-2-(4-methoxy-phenylamino)-thiazol-5-yl]-(4-methoxy-phenyl)-methanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3799/0161225 [DBID]
AM-807/12426021 [DBID]
NCI60_038899 [DBID]
NSC710527 [DBID]
ZINC01432663 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 597.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.0±3.0 kJ/mol
    Flash Point: 315.0±32.9 °C
    Index of Refraction: 1.669
    Molar Refractivity: 99.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.61
    ACD/LogD (pH 5.5): 3.54
    ACD/BCF (pH 5.5): 286.69
    ACD/KOC (pH 5.5): 1997.59
    ACD/LogD (pH 7.4): 3.54
    ACD/BCF (pH 7.4): 286.95
    ACD/KOC (pH 7.4): 1999.44
    Polar Surface Area: 115 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 58.3±3.0 dyne/cm
    Molar Volume: 266.6±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-010  (Modified Grain method)
    Subcooled liquid VP: 1.38E-008 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):  6.628
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  238.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.467E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -16.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.306
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3815
   Biowin2 (Non-Linear Model)     :   0.1408
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0051  (months      )
   Biowin4 (Primary Survey Model) :   3.2502  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0858
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6780
 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):  1.84E-006 Pa (1.38E-008 mm Hg)
  Log Koa (Koawin est  ): 20.306
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63 
       Octanol/air (Koa) model:  4.97E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.4331 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.859 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5581
      Log Koc:  3.747 

 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 = 1.109 (BCF = 12.85)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.315E+015  hours   (1.381E+014 days)
    Half-Life from Model Lake : 3.616E+016  hours   (1.507E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       1.5e-010        1.72         1000       
   Water     9.31            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.689           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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