ChemSpider 2D Image | 3-[(3,4-Dimethylphenyl)sulfonyl]-8-ethoxy-2H-chromen-2-one | C19H18O5S

3-[(3,4-Dimethylphenyl)sulfonyl]-8-ethoxy-2H-chromen-2-one

  • Molecular FormulaC19H18O5S
  • Average mass358.408 Da
  • Monoisotopic mass358.087494 Da
  • ChemSpider ID5579687

More details:

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

2H-1-Benzopyran-2-one, 3-[(3,4-dimethylphenyl)sulfonyl]-8-ethoxy- [ACD/Index Name]
3-[(3,4-Dimethylphenyl)sulfonyl]-8-ethoxy-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-[(3,4-Dimethylphenyl)sulfonyl]-8-ethoxy-2H-chromen-2-one [ACD/IUPAC Name]
3-[(3,4-Diméthylphényl)sulfonyl]-8-éthoxy-2H-chromén-2-one [French] [ACD/IUPAC Name]
3-((3,4-dimethylphenyl)sulfonyl)-8-ethoxy-2H-chromen-2-one
3-(3,4-dimethylbenzenesulfonyl)-8-ethoxy-2H-chromen-2-one
904438-90-0 [RN]

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

ZINC04483735 [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: 607.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.2±3.0 kJ/mol
Flash Point: 321.0±31.5 °C
Index of Refraction: 1.598
Molar Refractivity: 93.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 602.93
ACD/KOC (pH 5.5): 3401.89
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 602.93
ACD/KOC (pH 7.4): 3401.89
Polar Surface Area: 78 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 275.4±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.81E-011  (Modified Grain method)
    Subcooled liquid VP: 7.61E-009 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):  8.116
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3338 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 :   3.77E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.376E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -8.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9923
   Biowin2 (Non-Linear Model)     :   0.9955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3395  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4997  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3731
   Biowin6 (MITI Non-Linear Model):   0.0962
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2573
 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):  1.01E-006 Pa (7.61E-009 mm Hg)
  Log Koa (Koawin est  ): 12.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.96 
       Octanol/air (Koa) model:  0.333 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.0443 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.420 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): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9391
      Log Koc:  3.973 

 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 = 1.853 (BCF = 71.33)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.77E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.94E+007  hours   (1.225E+006 days)
    Half-Life from Model Lake : 3.207E+008  hours   (1.336E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       0.0349          3.53         1000       
   Water     13.4            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.636           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

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