ChemSpider 2D Image | 3-Butyl-5-methyl-5-{2-[(4-methylphenyl)amino]-1,3-thiazol-4-yl}dihydro-2(3H)-furanone | C19H24N2O2S

3-Butyl-5-methyl-5-{2-[(4-methylphenyl)amino]-1,3-thiazol-4-yl}dihydro-2(3H)-furanone

  • Molecular FormulaC19H24N2O2S
  • Average mass344.471 Da
  • Monoisotopic mass344.155853 Da
  • ChemSpider ID2133322

More details:

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

2(3H)-Furanone, 3-butyldihydro-5-methyl-5-[2-[(4-methylphenyl)amino]-4-thiazolyl]- [ACD/Index Name]
3-Butyl-5-methyl-5-{2-[(4-methylphenyl)amino]-1,3-thiazol-4-yl}dihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
3-Butyl-5-methyl-5-{2-[(4-methylphenyl)amino]-1,3-thiazol-4-yl}dihydro-2(3H)-furanone [ACD/IUPAC Name]
3-Butyl-5-méthyl-5-{2-[(4-méthylphényl)amino]-1,3-thiazol-4-yl}dihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
3-butyl-5-methyl-5-{2-[(4-methylphenyl)amino]-1,3-thiazol-4-yl}dihydrofuran-2(3H)-one
370077-09-1 [RN]
3-Butyl-5-methyl-5-(2-p-tolylamino-thiazol-4-yl)-dihydro-furan-2-one
3-butyl-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]oxolan-2-one

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

BAS 00333795 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 519.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 267.7±32.9 °C
    Index of Refraction: 1.584
    Molar Refractivity: 98.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.09
    ACD/LogD (pH 5.5): 4.36
    ACD/BCF (pH 5.5): 1221.17
    ACD/KOC (pH 5.5): 5629.79
    ACD/LogD (pH 7.4): 4.37
    ACD/BCF (pH 7.4): 1227.26
    ACD/KOC (pH 7.4): 5657.85
    Polar Surface Area: 79 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 47.6±3.0 dyne/cm
    Molar Volume: 294.5±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.22E-010  (Modified Grain method)
    Subcooled liquid VP: 7.34E-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):  1.843
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29002 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.23E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.268E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -9.670  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.840
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5032
   Biowin2 (Non-Linear Model)     :   0.7285
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4546  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5184  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2048
   Biowin6 (MITI Non-Linear Model):   0.0305
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9325
 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):  9.79E-006 Pa (7.34E-008 mm Hg)
  Log Koa (Koawin est  ): 13.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.307 
       Octanol/air (Koa) model:  17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.6406 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.673 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.48E+004
      Log Koc:  4.651 

 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 = 2.510 (BCF = 323.3)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.078E+008  hours   (8.657E+006 days)
    Half-Life from Model Lake : 2.267E+009  hours   (9.444E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       0.000638        1.35         1000       
   Water     10.8            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  3.77            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

    Click to predict properties on the Chemicalize site


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