ChemSpider 2D Image | 11H-Dibenzo[b,f][1,4]oxathiepine-11-carboxylic acid | C14H10O3S

11H-Dibenzo[b,f][1,4]oxathiepine-11-carboxylic acid

  • Molecular FormulaC14H10O3S
  • Average mass258.292 Da
  • Monoisotopic mass258.035065 Da
  • ChemSpider ID3638103

More details:

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

11H-Dibenz[b,f][1,4]oxathiepin-11-carboxylic acid [ACD/Index Name]
11H-Dibenzo[b,f][1,4]oxathiepin-11-carbonsäure [German] [ACD/IUPAC Name]
11H-Dibenzo[b,f][1,4]oxathiepine-11-carboxylic acid [ACD/IUPAC Name]
Acide 11H-dibenzo[b,f][1,4]oxathiépine-11-carboxylique [French] [ACD/IUPAC Name]
6H-benzo[b][1,5]benzoxathiepine-6-carboxylic acid
82386-98-9 [RN]
AC1NB6US
AGN-PC-0JWN4L
MCULE-7175327297
MolPort-002-801-359
More...

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

AE-641/30110003 [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: 441.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.6±3.0 kJ/mol
    Flash Point: 220.6±28.7 °C
    Index of Refraction: 1.670
    Molar Refractivity: 69.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.11
    ACD/LogD (pH 5.5): 0.45
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.22
    ACD/LogD (pH 7.4): -0.76
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 72 Å2
    Polarizability: 27.6±0.5 10-24cm3
    Surface Tension: 59.1±3.0 dyne/cm
    Molar Volume: 186.6±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-007  (Modified Grain method)
    Subcooled liquid VP: 3.92E-006 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):  2.45
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7717 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.36E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.762E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -9.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.187
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8292
   Biowin2 (Non-Linear Model)     :   0.9031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9349  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9378  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3761
   Biowin6 (MITI Non-Linear Model):   0.2227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4705
 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):  0.000523 Pa (3.92E-006 mm Hg)
  Log Koa (Koawin est  ): 13.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00574 
       Octanol/air (Koa) model:  3.78 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.172 
       Mackay model           :  0.315 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.3608 E-12 cm3/molecule-sec
      Half-Life =     0.352 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.228 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.243 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3364
      Log Koc:  3.527 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  9.36E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.005E+008  hours   (4.189E+006 days)
    Half-Life from Model Lake : 1.097E+009  hours   (4.57E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       0.000204        8.46         1000       
   Water     15.9            360          1000       
   Soil      82.9            720          1000       
   Sediment  1.24            3.24e+003    0          
     Persistence Time: 790 hr

    Click to predict properties on the Chemicalize site


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