ChemSpider 2D Image | 5-Methyl-3-(3-methylbutyl)-5-{2-[(4-methylphenyl)amino]-1,3-thiazol-4-yl}dihydro-2(3H)-furanone | C20H26N2O2S

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

  • Molecular FormulaC20H26N2O2S
  • Average mass358.498 Da
  • Monoisotopic mass358.171509 Da
  • ChemSpider ID2138446

More details:

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

2(3H)-Furanone, dihydro-5-methyl-3-(3-methylbutyl)-5-[2-[(4-methylphenyl)amino]-4-thiazolyl]- [ACD/Index Name]
5-Methyl-3-(3-methylbutyl)-5-{2-[(4-methylphenyl)amino]-1,3-thiazol-4-yl}dihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
5-Methyl-3-(3-methylbutyl)-5-{2-[(4-methylphenyl)amino]-1,3-thiazol-4-yl}dihydro-2(3H)-furanone [ACD/IUPAC Name]
5-Méthyl-3-(3-méthylbutyl)-5-{2-[(4-méthylphényl)amino]-1,3-thiazol-4-yl}dihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
5-Methyl-3-(3-methylbutyl)-5-{2-[(4-methylphenyl)amino]-1,3-thiazol-4-yl}dihydrofuran-2(3H)-one
(3R,5R)-5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-3-(3-methylbutyl)oxolan-2-one
339341-74-1 [RN]
3-isopentyl-5-methyl-5-[2-(4-toluidino)-1,3-thiazol-4-yl]dihydro-2(3H)-furanone
5-Methyl-3-(3-methyl-butyl)-5-(2-p-tolylamino-thiazol-4-yl)-dihydro-furan-2-one
5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-3-(3-methylbutyl)oxolan-2-one
More...

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

AG-690/36174003 [DBID]
BAS 00333941 [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: 523.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.7±3.0 kJ/mol
    Flash Point: 270.4±32.9 °C
    Index of Refraction: 1.576
    Molar Refractivity: 103.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.44
    ACD/LogD (pH 5.5): 4.65
    ACD/BCF (pH 5.5): 2000.54
    ACD/KOC (pH 5.5): 8015.61
    ACD/LogD (pH 7.4): 4.65
    ACD/BCF (pH 7.4): 2010.51
    ACD/KOC (pH 7.4): 8055.55
    Polar Surface Area: 79 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 46.2±3.0 dyne/cm
    Molar Volume: 311.4±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.66E-010  (Modified Grain method)
    Subcooled liquid VP: 5.62E-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):  0.667
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14689 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.94E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.710E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -9.547  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.137
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3880
   Biowin2 (Non-Linear Model)     :   0.2581
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1252  (months      )
   Biowin4 (Primary Survey Model) :   3.2291  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0634
   Biowin6 (MITI Non-Linear Model):   0.0125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8862
 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):  7.49E-006 Pa (5.62E-008 mm Hg)
  Log Koa (Koawin est  ): 14.137
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.4 
       Octanol/air (Koa) model:  33.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.935 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.0453 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.668 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.926E+004
      Log Koc:  4.840 

 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 = 2.831 (BCF = 678)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  6.94E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.597E+008  hours   (6.656E+006 days)
    Half-Life from Model Lake : 1.743E+009  hours   (7.261E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       0.000663        1.34         1000       
   Water     7.54            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  9.17            1.3e+004     0          
     Persistence Time: 3.1e+003 hr

    Click to predict properties on the Chemicalize site


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