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Search term: MF = 'C_{15}H_{12}O_{5}S'
ChemSpider 2D Image | 4-Methyl-6-oxo-6H-benzo[c]chromen-3-yl methanesulfonate | C15H12O5S

4-Methyl-6-oxo-6H-benzo[c]chromen-3-yl methanesulfonate

  • Molecular FormulaC15H12O5S
  • Average mass304.318 Da
  • Monoisotopic mass304.040558 Da
  • ChemSpider ID1714399

More details:

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

4-Methyl-6-oxo-6H-benzo[c]chromen-3-yl methanesulfonate [ACD/IUPAC Name]
4-Methyl-6-oxo-6H-benzo[c]chromen-3-yl-methansulfonat [German] [ACD/IUPAC Name]
6H-Dibenzo[b,d]pyran-6-one, 4-methyl-3-[(methylsulfonyl)oxy]- [ACD/Index Name]
Méthanesulfonate de 4-méthyl-6-oxo-6H-benzo[c]chromén-3-yle [French] [ACD/IUPAC Name]
(4-methyl-6-oxobenzo[c]chromen-3-yl) methanesulfonate
433323-84-3 [RN]
4-methyl-6-oxobenzo[c]chromen-3-yl methylsulfonate
Methanesulfonic acid 4-methyl-6-oxo-6H-benzo[c]chromen-3-yl ester
MFCD03707288

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

ZINC02996370 [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: 516.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 266.3±30.1 °C
    Index of Refraction: 1.622
    Molar Refractivity: 75.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.27
    ACD/LogD (pH 5.5): 3.34
    ACD/BCF (pH 5.5): 202.53
    ACD/KOC (pH 5.5): 1558.08
    ACD/LogD (pH 7.4): 3.34
    ACD/BCF (pH 7.4): 202.53
    ACD/KOC (pH 7.4): 1558.08
    Polar Surface Area: 78 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 55.5±3.0 dyne/cm
    Molar Volume: 214.9±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-009  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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):  203.1
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  284.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.855E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -5.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7768
   Biowin2 (Non-Linear Model)     :   0.9409
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6669  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6376  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1966
   Biowin6 (MITI Non-Linear Model):   0.0378
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3200
 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):  2.4E-005 Pa (1.8E-007 mm Hg)
  Log Koa (Koawin est  ): 8.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.125 
       Octanol/air (Koa) model:  2.7E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.819 
       Mackay model           :  0.909 
       Octanol/air (Koa) model:  0.00216 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 269.2681 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.600 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.365000 E-17 cm3/molecule-sec
      Half-Life =     0.156 Days (at 7E11 mol/cm3)
      Half-Life =      3.734 Hrs
   Fraction sorbed to airborne particulates (phi): 0.864 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2776
      Log Koc:  3.443 

 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 = 0.884 (BCF = 7.647)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.006E+004  hours   (1669 days)
    Half-Life from Model Lake : 4.371E+005  hours   (1.821E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       0.0414          0.759        1000       
   Water     29.1            900          1000       
   Soil      70.7            1.8e+003     1000       
   Sediment  0.121           8.1e+003     0          
     Persistence Time: 855 hr

    Click to predict properties on the Chemicalize site


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