ChemSpider 2D Image | Isoxepac | C16H12O4

Isoxepac

  • Molecular FormulaC16H12O4
  • Average mass268.264 Da
  • Monoisotopic mass268.073547 Da
  • ChemSpider ID37817

More details:

Featured data source
The Merck Index Online

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

Isoxepac [BAN] [INN] [USAN]
(11-Oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetic acid [ACD/IUPAC Name]
(11-Oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)essigsäure [German] [ACD/IUPAC Name]
2-(11-Oxo-6,11-dihydrodibenzo-[b,e]oxepin-2-yl)acetic acid
2KH283Q0Z5
55453-87-7 [RN]
6,11-dihydro-11-oxo-dibenz[b,e]oxepin-2-acetic acid
Acide (11-oxo-6,11-dihydrodibenzo[b,e]oxépin-2-yl)acétique [French] [ACD/IUPAC Name]
Artil [Trade name]
Dibenz[b,e]oxepin-2-acetic acid, 6,11-dihydro-11-oxo- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4246 [DBID]
AIDS128843 [DBID]
AIDS-128843 [DBID]
BRN 1320243 [DBID]
HP 549 [DBID]
HP-549 [DBID]
HP-720549 [DBID]
NSC 300907 [DBID]
NSC300907 [DBID]
P 720549 [DBID]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 528.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.5±3.0 kJ/mol
    Flash Point: 203.8±23.6 °C
    Index of Refraction: 1.636
    Molar Refractivity: 71.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.64
    ACD/LogD (pH 5.5): 1.32
    ACD/BCF (pH 5.5): 2.89
    ACD/KOC (pH 5.5): 32.10
    ACD/LogD (pH 7.4): -0.46
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 64 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 58.8±3.0 dyne/cm
    Molar Volume: 198.8±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-008  (Modified Grain method)
    Subcooled liquid VP: 8.36E-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):  9.668
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9588 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 :   3.46E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.535E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -10.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8859
   Biowin2 (Non-Linear Model)     :   0.9016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8155  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8326  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3543
   Biowin6 (MITI Non-Linear Model):   0.2081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0118
 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):  0.000111 Pa (8.36E-007 mm Hg)
  Log Koa (Koawin est  ): 13.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0269 
       Octanol/air (Koa) model:  17.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.493 
       Mackay model           :  0.683 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.5518 E-12 cm3/molecule-sec
      Half-Life =     0.339 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.068 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.588 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  129.2
      Log Koc:  2.111 

 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: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.772E+009  hours   (1.155E+008 days)
    Half-Life from Model Lake : 3.024E+010  hours   (1.26E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       1.41e-005       8.14         1000       
   Water     16.8            360          1000       
   Soil      82.9            720          1000       
   Sediment  0.287           3.24e+003    0          
     Persistence Time: 775 hr

    Click to predict properties on the Chemicalize site


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