ChemSpider 2D Image | 3-[(3,4-Dimethylphenyl)sulfonyl]-2H-chromen-2-one | C17H14O4S

3-[(3,4-Dimethylphenyl)sulfonyl]-2H-chromen-2-one

  • Molecular FormulaC17H14O4S
  • Average mass314.356 Da
  • Monoisotopic mass314.061279 Da
  • ChemSpider ID1598819

More details:

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

2H-1-Benzopyran-2-one, 3-[(3,4-dimethylphenyl)sulfonyl]- [ACD/Index Name]
3-[(3,4-Dimethylphenyl)sulfonyl]-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-[(3,4-Dimethylphenyl)sulfonyl]-2H-chromen-2-one [ACD/IUPAC Name]
3-[(3,4-Diméthylphényl)sulfonyl]-2H-chromén-2-one [French] [ACD/IUPAC Name]
3-(3,4-Dimethyl-benzenesulfonyl)-chromen-2-one

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

IFLab1_006499 [DBID]
ZINC02687228 [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: 563.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 294.5±30.1 °C
Index of Refraction: 1.624
Molar Refractivity: 82.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 373.36
ACD/KOC (pH 5.5): 2413.99
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 373.36
ACD/KOC (pH 7.4): 2413.99
Polar Surface Area: 69 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 234.9±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.94E-010  (Modified Grain method)
    Subcooled liquid VP: 5.95E-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):  45.88
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.399 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Sulfones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.80E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.158E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -7.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.447
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8814
   Biowin2 (Non-Linear Model)     :   0.9777
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4950  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4861  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2673
   Biowin6 (MITI Non-Linear Model):   0.0679
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4771
 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):  7.93E-006 Pa (5.95E-008 mm Hg)
  Log Koa (Koawin est  ): 10.447
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.378 
       Octanol/air (Koa) model:  0.00687 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.932 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  0.355 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.9117 E-12 cm3/molecule-sec
      Half-Life =     0.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.785 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7008
      Log Koc:  3.846 

 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 = 1.413 (BCF = 25.87)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.8E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.163E+006  hours   (9.011E+004 days)
    Half-Life from Model Lake : 2.359E+007  hours   (9.83E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       0.0537          4.8          1000       
   Water     15.8            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  0.206           8.1e+003     0          
     Persistence Time: 1.46e+003 hr

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