ChemSpider 2D Image | 3-Benzoxepine | C10H8O

3-Benzoxepine

  • Molecular FormulaC10H8O
  • Average mass144.170 Da
  • Monoisotopic mass144.057510 Da
  • ChemSpider ID2892804

More details:






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

3-Benzoxepine [ACD/IUPAC Name]
3-Benzoxepin [German] [ACD/Index Name] [ACD/IUPAC Name]
3-Benzoxepin [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
3-Benzoxépine [French] [ACD/IUPAC Name]
Benzoxepin [Wiki]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 271.3±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.9±3.0 kJ/mol
Flash Point: 112.3±22.8 °C
Index of Refraction: 1.581
Molar Refractivity: 43.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 57.06
ACD/KOC (pH 5.5): 629.18
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 57.06
ACD/KOC (pH 7.4): 629.18
Polar Surface Area: 9 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 131.6±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  232.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0674  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  155.5
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  632.31 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-004  atm-m3/mole
   Group Method:   1.58E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.222E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -1.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3315
   Biowin2 (Non-Linear Model)     :   0.0781
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8719  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6300  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3423
   Biowin6 (MITI Non-Linear Model):   0.2407
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0970
 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):  8.51 Pa (0.0638 mm Hg)
  Log Koa (Koawin est  ): 5.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.53E-007 
       Octanol/air (Koa) model:  2.62E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.27E-005 
       Mackay model           :  2.82E-005 
       Octanol/air (Koa) model:  2.09E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.5235 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.121 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec
      Half-Life =     0.273 Days (at 7E11 mol/cm3)
      Half-Life =      6.549 Hrs
   Fraction sorbed to airborne particulates (phi): 2.05E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  184.4
      Log Koc:  2.266 

 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 = 1.747 (BCF = 55.8)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      45.72  hours   (1.905 days)
    Half-Life from Model Lake :      599.4  hours   (24.98 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.37  percent
    Total to Air:                0.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.183           1.67         1000       
   Water     24.4            360          1000       
   Soil      74.9            720          1000       
   Sediment  0.574           3.24e+003    0          
     Persistence Time: 452 hr




                    

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