ChemSpider 2D Image | MFCD00467591 | C10H8O2S

MFCD00467591

  • Molecular FormulaC10H8O2S
  • Average mass192.234 Da
  • Monoisotopic mass192.024506 Da
  • ChemSpider ID3878569

More details:

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

137215-27-1 [RN]
2H-1-Benzopyran-2-one, 7-mercapto-4-methyl- [ACD/Index Name]
4-Methyl-7-sulfanyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-Methyl-7-sulfanyl-2H-chromen-2-one [ACD/IUPAC Name]
4-Méthyl-7-sulfanyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
4-Methyl-7-thioumbelliferone
7-Mercapto-4-methyl-2H-chromen-2-one
7-mercapto-4-methylcoumarin
MFCD00467591
4-Methyl-7-sulfanyl-2H-chromen-2-one; 4-Methyl-7-thioumbelliferone
More...

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

7476043 [DBID]
63759_FLUKA [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: 356.5±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.2±3.0 kJ/mol
    Flash Point: 276.2±14.4 °C
    Index of Refraction: 1.631
    Molar Refractivity: 52.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.83
    ACD/LogD (pH 5.5): 2.01
    ACD/BCF (pH 5.5): 14.41
    ACD/KOC (pH 5.5): 159.43
    ACD/LogD (pH 7.4): 0.31
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.12
    Polar Surface Area: 65 Å2
    Polarizability: 20.9±0.5 10-24cm3
    Surface Tension: 50.2±3.0 dyne/cm
    Molar Volume: 147.7±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000178 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):  2535
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  304.45 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Thiols(mercaptans)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.921E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -2.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8302
   Biowin2 (Non-Linear Model)     :   0.9874
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9146  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7994  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5091
   Biowin6 (MITI Non-Linear Model):   0.3907
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6343
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0237 Pa (0.000178 mm Hg)
  Log Koa (Koawin est  ): 4.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000126 
       Octanol/air (Koa) model:  4.06E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00454 
       Mackay model           :  0.01 
       Octanol/air (Koa) model:  3.25E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.1700 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.555 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.075000 E-17 cm3/molecule-sec
      Half-Life =     0.189 Days (at 7E11 mol/cm3)
      Half-Life =      4.527 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00728 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  237.4
      Log Koc:  2.375 

 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 = 0.451 (BCF = 2.824)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      19.18  hours
    Half-Life from Model Lake :      325.5  hours   (13.56 days)

 Removal In Wastewater Treatment:
    Total removal:               4.33  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                2.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.184           0.892        1000       
   Water     39.5            360          1000       
   Soil      60.2            720          1000       
   Sediment  0.0934          3.24e+003    0          
     Persistence Time: 314 hr

    Click to predict properties on the Chemicalize site


    Advertisement