ChemSpider 2D Image | Dibenzo[b,d]furan-2-yl benzenesulfonate | C18H12O4S

Dibenzo[b,d]furan-2-yl benzenesulfonate

  • Molecular FormulaC18H12O4S
  • Average mass324.350 Da
  • Monoisotopic mass324.045624 Da
  • ChemSpider ID1602204

More details:

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

2-Dibenzofuranol, benzenesulfonate [ACD/Index Name]
Benzènesulfonate de dibenzo[b,d]furan-2-yle [French] [ACD/IUPAC Name]
Dibenzo[b,d]furan-2-yl benzenesulfonate [ACD/IUPAC Name]
Dibenzo[b,d]furan-2-yl-benzolsulfonat [German] [ACD/IUPAC Name]
670258-86-3 [RN]
8-oxatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl benzenesulfonate
AC1M28UI
AGN-PC-0KCMVI
AKOS002384156
dibenzofuran-2-yl benzenesulfonate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-390/42131108 [DBID]
ZINC02694671 [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: 517.4±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.0±3.0 kJ/mol
    Flash Point: 266.7±25.1 °C
    Index of Refraction: 1.691
    Molar Refractivity: 89.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.96
    ACD/LogD (pH 5.5): 4.35
    ACD/BCF (pH 5.5): 1198.61
    ACD/KOC (pH 5.5): 5563.11
    ACD/LogD (pH 7.4): 4.35
    ACD/BCF (pH 7.4): 1198.61
    ACD/KOC (pH 7.4): 5563.11
    Polar Surface Area: 65 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 56.7±3.0 dyne/cm
    Molar Volume: 234.1±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.2E-010  (Modified Grain method)
    Subcooled liquid VP: 6E-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):  0.07361
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021738 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.174E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -6.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.587
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7212
   Biowin2 (Non-Linear Model)     :   0.5503
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5044  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3847  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1542
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0909
 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):  8E-006 Pa (6E-008 mm Hg)
  Log Koa (Koawin est  ): 11.587
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.375 
       Octanol/air (Koa) model:  0.0948 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.931 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  0.884 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.5884 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.928 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.395E+005
      Log Koc:  5.643 

 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 = 2.878 (BCF = 755.8)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.726E+005  hours   (1.552E+004 days)
    Half-Life from Model Lake : 4.065E+006  hours   (1.694E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       0.0887          3.85         1000       
   Water     12.6            900          1000       
   Soil      74.1            1.8e+003     1000       
   Sediment  13.3            8.1e+003     0          
     Persistence Time: 1.45e+003 hr

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