ChemSpider 2D Image | 3-[(4-Phenyl-1,3-thiazol-2-yl)sulfanyl]dihydro-2(3H)-furanone | C13H11NO2S2

3-[(4-Phenyl-1,3-thiazol-2-yl)sulfanyl]dihydro-2(3H)-furanone

  • Molecular FormulaC13H11NO2S2
  • Average mass277.362 Da
  • Monoisotopic mass277.023132 Da
  • ChemSpider ID2241810

More details:

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

2(3H)-Furanone, dihydro-3-[(4-phenyl-2-thiazolyl)thio]- [ACD/Index Name]
3-[(4-Phenyl-1,3-thiazol-2-yl)sulfanyl]dihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
3-[(4-Phenyl-1,3-thiazol-2-yl)sulfanyl]dihydro-2(3H)-furanone [ACD/IUPAC Name]
3-[(4-Phényl-1,3-thiazol-2-yl)sulfanyl]dihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
3-(4-phenyl-1,3-thiazol-2-ylthio)-3,4,5-trihydrofuran-2-one
3-(4-Phenyl-thiazol-2-ylsulfanyl)-dihydro-furan-2-one
3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]dihydrofuran-2(3H)-one
3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]oxolan-2-one
3-[(4-phenyl-1,3-thiazol-2-yl)thio]dihydro-2(3H)-furanone
827014-27-7 [RN]

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

MLS000100184 [DBID]
SMR000079986 [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: 536.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.3±3.0 kJ/mol
    Flash Point: 278.3±32.9 °C
    Index of Refraction: 1.669
    Molar Refractivity: 73.7±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.13
    ACD/LogD (pH 5.5): 2.40
    ACD/BCF (pH 5.5): 39.49
    ACD/KOC (pH 5.5): 483.52
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 39.50
    ACD/KOC (pH 7.4): 483.53
    Polar Surface Area: 93 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 65.8±5.0 dyne/cm
    Molar Volume: 197.6±5.0 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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-008  (Modified Grain method)
    Subcooled liquid VP: 5.33E-007 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):  99.72
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.666 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.636E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -9.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.913
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9178
   Biowin2 (Non-Linear Model)     :   0.9930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7485  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6814  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3319
   Biowin6 (MITI Non-Linear Model):   0.1223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4530
 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):  7.11E-005 Pa (5.33E-007 mm Hg)
  Log Koa (Koawin est  ): 11.913
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0422 
       Octanol/air (Koa) model:  0.201 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.604 
       Mackay model           :  0.772 
       Octanol/air (Koa) model:  0.941 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.6545 E-12 cm3/molecule-sec
      Half-Life =     1.004 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.047 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.688 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.018E+004
      Log Koc:  4.008 

 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 = 1.303 (BCF = 20.07)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.194E+007  hours   (3.414E+006 days)
    Half-Life from Model Lake : 8.939E+008  hours   (3.724E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       0.000288        24.1         1000       
   Water     15.1            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  0.15            8.1e+003     0          
     Persistence Time: 1.68e+003 hr

    Click to predict properties on the Chemicalize site


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