Found 494 results

Search term: MF = 'C_{15}H_{15}NO_{5}S_{2}'
ChemSpider 2D Image | Methyl 7-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydro-2H-thiopyrano[2,3-d][1,3]thiazole-6-carboxylate | C15H15NO5S2

Methyl 7-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydro-2H-thiopyrano[2,3-d][1,3]thiazole-6-carboxylate

  • Molecular FormulaC15H15NO5S2
  • Average mass353.413 Da
  • Monoisotopic mass353.039154 Da
  • ChemSpider ID4325115

More details:

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

2H-Thiopyrano[2,3-d]thiazole-6-carboxylic acid, 3,5,6,7-tetrahydro-7-(4-hydroxy-3-methoxyphenyl)-2-oxo-, methyl ester [ACD/Index Name]
7-(4-Hydroxy-3-méthoxyphényl)-2-oxo-3,5,6,7-tétrahydro-2H-thiopyrano[2,3-d][1,3]thiazole-6-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 7-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydro-2H-thiopyrano[2,3-d][1,3]thiazole-6-carboxylate [ACD/IUPAC Name]
Methyl-7-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydro-2H-thiopyrano[2,3-d][1,3]thiazol-6-carboxylat [German] [ACD/IUPAC Name]
395079-06-8 [RN]
7-(4-hydroxy-3-methoxy-phenyl)-2-keto-3,5,6,7-tetrahydrothiopyrano[2,3-d]thiazole-6-carboxylic acid methyl ester
7-(4-Hydroxy-3-methoxy-phenyl)-2-oxo-3,5,6,7-tetrahydro-2H-thiopyrano[2,3-d]thiazole-6-carboxylic acid methyl ester
7-(4-Hydroxy-3-methoxy-phenyl)-2-oxo-3,5,6,7-tetrahydro-2H-thiopyrano[2,3-d]thiazole-6-carboxylic acid methyl ester
methyl 7-(4-hydroxy-3-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxylate
methyl 7-(4-hydroxy-3-methoxyphenyl)-2-oxo-3H,5H,6H,7H-thiino[6,5-d]1,3-thiazoline-6-carboxylate

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

MLS000551372 [DBID]
SMR000145297 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.687
    Molar Refractivity: 88.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.14
    ACD/LogD (pH 5.5): 2.34
    ACD/BCF (pH 5.5): 35.43
    ACD/KOC (pH 5.5): 447.36
    ACD/LogD (pH 7.4): 2.34
    ACD/BCF (pH 7.4): 34.90
    ACD/KOC (pH 7.4): 440.66
    Polar Surface Area: 135 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 72.3±5.0 dyne/cm
    Molar Volume: 232.8±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-012  (Modified Grain method)
    Subcooled liquid VP: 3.02E-010 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):  157.5
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4851.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.462E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1354
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4351  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8087  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2684
   Biowin6 (MITI Non-Linear Model):   0.0969
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6593
 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):  4.03E-008 Pa (3.02E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  74.5 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.1661 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.001 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2485
      Log Koc:  3.395 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.440E-005  L/mol-sec
  Kb Half-Life at pH 8:     638.399  years  
  Kb Half-Life at pH 7:    6383.988  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.719 (BCF = 5.241)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  5.46E-015 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.015E+011  hours   (8.396E+009 days)
    Half-Life from Model Lake : 2.198E+012  hours   (9.16E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.000249        1.85         1000       
   Water     26.1            900          1000       
   Soil      73.8            1.8e+003     1000       
   Sediment  0.085           8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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