ChemSpider 2D Image | Doxepinone | C14H10O2

Doxepinone

  • Molecular FormulaC14H10O2
  • Average mass210.228 Da
  • Monoisotopic mass210.068085 Da
  • ChemSpider ID70632

More details:






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

224-820-5 [EINECS]
4504-87-4 [RN]
6,11-Dihydrodibenz[b,e]oxepin-11-one
6,11-Dihydrodibenzo[b,e]oxepin-11-one
Dibenz(b,e)oxepin-11(6H)-one
Dibenz[b,e]oxepin-11(6H)-one [ACD/Index Name]
Dibenzo[b,e]oxepin-11(6H)-on [German] [ACD/IUPAC Name]
Dibenzo[b,e]oxepin-11(6H)-one [ACD/IUPAC Name]
Dibenzo[b,e]oxépin-11(6H)-one [French] [ACD/IUPAC Name]
Doxepin Related Compound A
More...

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

0H0YJ25O3W [DBID]
AE-641/08293051 [DBID]
CCRIS 4693 [DBID]
UNII:0H0YJ25O3W [DBID]
UNII-0H0YJ25O3W [DBID]
ZINC00346948 [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: 386.8±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.6±3.0 kJ/mol
Flash Point: 188.4±18.7 °C
Index of Refraction: 1.619
Molar Refractivity: 60.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 150.21
ACD/KOC (pH 5.5): 1258.06
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 150.21
ACD/KOC (pH 7.4): 1258.06
Polar Surface Area: 26 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 171.4±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000158 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):  2.66
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9815 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.21E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.475E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -5.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.344
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7862
   Biowin2 (Non-Linear Model)     :   0.8604
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6540  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5993  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4097
   Biowin6 (MITI Non-Linear Model):   0.3657
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1486
 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):  0.0211 Pa (0.000158 mm Hg)
  Log Koa (Koawin est  ): 9.344
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000142 
       Octanol/air (Koa) model:  0.000542 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00512 
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  0.0416 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.7170 E-12 cm3/molecule-sec
      Half-Life =     0.360 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.319 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00819 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  816.7
      Log Koc:  2.912 

 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 = 1.213 (BCF = 16.33)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.21E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.017E+004  hours   (840.2 days)
    Half-Life from Model Lake : 2.201E+005  hours   (9171 days)

 Removal In Wastewater Treatment:
    Total removal:              14.99  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       0.161           8.64         1000       
   Water     14.5            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  1.27            8.1e+003     0          
     Persistence Time: 1.38e+003 hr




                    

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