ChemSpider 2D Image | 2,7-oxepanedion | C6H8O3

2,7-oxepanedion

  • Molecular FormulaC6H8O3
  • Average mass128.126 Da
  • Monoisotopic mass128.047348 Da
  • ChemSpider ID493519

More details:

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

2,7-Oxepandion [German] [ACD/IUPAC Name]
2,7-oxepanedion
2,7-Oxepanedione [ACD/Index Name] [ACD/IUPAC Name]
2,7-Oxépanedione [French] [ACD/IUPAC Name]
2035-75-8 [RN]
Adipic acid anhydride
adipic anhydride
oxepane-2,7-dione
"OXEPANE-2,7-DIONE"
"OXEPANE-2,7-DIONE"|"OXEPANE-2,7-DIONE"
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

nchembio815-comp2a [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 262.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.0±3.0 kJ/mol
Flash Point: 123.9±15.9 °C
Index of Refraction: 1.458
Molar Refractivity: 29.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.65
ACD/LogD (pH 5.5): -0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.44
ACD/LogD (pH 7.4): -0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.44
Polar Surface Area: 43 Å2
Polarizability: 11.7±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 108.2±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  199.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -31.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.375  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2755
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5312e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.295E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -2.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.736
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6865
   Biowin2 (Non-Linear Model)     :   0.7666
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9160  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6629  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4099
   Biowin6 (MITI Non-Linear Model):   0.4435
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3560
 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):  45.7 Pa (0.343 mm Hg)
  Log Koa (Koawin est  ): 4.736
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.56E-008 
       Octanol/air (Koa) model:  1.34E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.37E-006 
       Mackay model           :  5.25E-006 
       Octanol/air (Koa) model:  1.07E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5384 E-12 cm3/molecule-sec
      Half-Life =     3.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.274 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.81E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.187
      Log Koc:  0.503 

 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 = 0.680 (BCF = 4.788)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      25.08  hours   (1.045 days)
    Half-Life from Model Lake :      368.5  hours   (15.35 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  percent
    Total to Air:                1.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.26            72.6         1000       
   Water     33.3            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.096           3.24e+003    0          
     Persistence Time: 386 hr

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