ChemSpider 2D Image | 3-[(4-Fluorophenyl)sulfonyl]-6-hexyl-7-hydroxy-2H-chromen-2-one | C21H21FO5S

3-[(4-Fluorophenyl)sulfonyl]-6-hexyl-7-hydroxy-2H-chromen-2-one

  • Molecular FormulaC21H21FO5S
  • Average mass404.452 Da
  • Monoisotopic mass404.109375 Da
  • ChemSpider ID4627207

More details:

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

2H-1-Benzopyran-2-one, 3-[(4-fluorophenyl)sulfonyl]-6-hexyl-7-hydroxy- [ACD/Index Name]
3-[(4-Fluorophenyl)sulfonyl]-6-hexyl-7-hydroxy-2H-chromen-2-one [ACD/IUPAC Name]
3-[(4-Fluorophényl)sulfonyl]-6-hexyl-7-hydroxy-2H-chromén-2-one [French] [ACD/IUPAC Name]
3-[(4-Fluorphenyl)sulfonyl]-6-hexyl-7-hydroxy-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-(4-FLUOROBENZENESULFONYL)-6-HEXYL-7-HYDROXY-2H-CHROMEN-2-ONE
3-(4-FLUOROBENZENESULFONYL)-6-HEXYL-7-HYDROXYCHROMEN-2-ONE
3-(4-fluorophenyl)sulfonyl-6-hexyl-7-hydroxy-coumarin

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

MLS000697297 [DBID]
SMR000237946 [DBID]
ZINC02689591 [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: 623.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.7±3.0 kJ/mol
Flash Point: 330.8±31.5 °C
Index of Refraction: 1.594
Molar Refractivity: 103.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.91
ACD/LogD (pH 5.5): 5.37
ACD/BCF (pH 5.5): 7036.03
ACD/KOC (pH 5.5): 19694.43
ACD/LogD (pH 7.4): 5.13
ACD/BCF (pH 7.4): 4052.31
ACD/KOC (pH 7.4): 11342.75
Polar Surface Area: 89 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 303.8±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-013  (Modified Grain method)
    Subcooled liquid VP: 5.51E-011 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):  2.016
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7052 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.309E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -11.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1981
   Biowin2 (Non-Linear Model)     :   0.0029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3185  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7469  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1321
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0274
 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):  7.35E-009 Pa (5.51E-011 mm Hg)
  Log Koa (Koawin est  ): 15.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  408 
       Octanol/air (Koa) model:  646 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.1508 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.664 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
   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    :  2.538E+005
      Log Koc:  5.404 

 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 = 2.667 (BCF = 464.2)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.401E+009  hours   (2.251E+008 days)
    Half-Life from Model Lake : 5.892E+010  hours   (2.455E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       0.0277          2.65         1000       
   Water     11.8            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  6.55            8.1e+003     0          
     Persistence Time: 1.65e+003 hr

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