ChemSpider 2D Image | 11-Oxo-10,11-dihydrodibenzo[b,f]thiepine-3-carboxylic acid | C15H10O3S

11-Oxo-10,11-dihydrodibenzo[b,f]thiepine-3-carboxylic acid

  • Molecular FormulaC15H10O3S
  • Average mass270.303 Da
  • Monoisotopic mass270.035065 Da
  • ChemSpider ID722359

More details:

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

11-Oxo-10,11-dihydrodibenzo[b,f]thiepin-3-carbonsäure [German] [ACD/IUPAC Name]
11-Oxo-10,11-dihydrodibenzo[b,f]thiepine-3-carboxylic acid [ACD/IUPAC Name]
Acide 11-oxo-10,11-dihydrodibenzo[b,f]thiépine-3-carboxylique [French] [ACD/IUPAC Name]
Dibenzo[b,f]thiepin-3-carboxylic acid, 10,11-dihydro-11-oxo- [ACD/Index Name]
10,11-dihydro-11-oxodibenzo[b,f]thiepin-3-carboxylic acid
25562-65-6 [RN]
5-oxo-6H-benzo[b][1]benzothiepine-2-carboxylic acid
AC1LGU7A
AGN-PC-0JWN2G
MCULE-3385653366
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-641/30101057 [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: 504.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.5±3.0 kJ/mol
    Flash Point: 259.0±30.1 °C
    Index of Refraction: 1.691
    Molar Refractivity: 73.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.99
    ACD/LogD (pH 5.5): 1.40
    ACD/BCF (pH 5.5): 2.21
    ACD/KOC (pH 5.5): 16.31
    ACD/LogD (pH 7.4): 0.34
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.42
    Polar Surface Area: 80 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 63.3±3.0 dyne/cm
    Molar Volume: 192.3±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-008  (Modified Grain method)
    Subcooled liquid VP: 6.06E-007 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):  0.8091
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.788 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 :   4.22E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.319E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -10.763  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.563
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8572
   Biowin2 (Non-Linear Model)     :   0.8477
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5924  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3748  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4045
   Biowin6 (MITI Non-Linear Model):   0.2170
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0800
 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):  8.08E-005 Pa (6.06E-007 mm Hg)
  Log Koa (Koawin est  ): 14.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0371 
       Octanol/air (Koa) model:  89.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.573 
       Mackay model           :  0.748 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.6618 E-12 cm3/molecule-sec
      Half-Life =     0.544 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.528 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.66 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  308.1
      Log Koc:  2.489 

 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: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  4.22E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.281E+009  hours   (9.504E+007 days)
    Half-Life from Model Lake : 2.488E+010  hours   (1.037E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       8.74e-006       13.1         1000       
   Water     11.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.65            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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