ChemSpider 2D Image | 5,11-Dihydrodibenzo[b,e][1,4]oxazepine | C13H11NO

5,11-Dihydrodibenzo[b,e][1,4]oxazepine

  • Molecular FormulaC13H11NO
  • Average mass197.232 Da
  • Monoisotopic mass197.084061 Da
  • ChemSpider ID9259944

More details:

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

3433-74-7 [RN]
5,11-Dihydrodibenzo[b,e][1,4]oxazepin [German] [ACD/IUPAC Name]
5,11-Dihydrodibenzo[b,e][1,4]oxazepine [ACD/IUPAC Name]
5,11-Dihydrodibenzo[b,e][1,4]oxazépine [French] [ACD/IUPAC Name]
Dibenz[b,e][1,4]oxazepine, 5,11-dihydro- [ACD/Index Name]
[3433-74-7] [RN]
6,11-dihydrobenzo[c][1,5]benzoxazepine
MFCD04108301 [MDL number]

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

CCRIS 4693 [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: 351.5±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.6±3.0 kJ/mol
    Flash Point: 137.4±14.6 °C
    Index of Refraction: 1.604
    Molar Refractivity: 58.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.86
    ACD/LogD (pH 5.5): 3.13
    ACD/BCF (pH 5.5): 140.52
    ACD/KOC (pH 5.5): 1199.38
    ACD/LogD (pH 7.4): 3.13
    ACD/BCF (pH 7.4): 140.52
    ACD/KOC (pH 7.4): 1199.41
    Polar Surface Area: 21 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 45.7±3.0 dyne/cm
    Molar Volume: 170.9±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.25E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00035 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):  5.167
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.342 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.637E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -6.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5518
   Biowin2 (Non-Linear Model)     :   0.6340
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5702  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5319  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1729
   Biowin6 (MITI Non-Linear Model):   0.0966
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0345
 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):  0.0467 Pa (0.00035 mm Hg)
  Log Koa (Koawin est  ): 9.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.43E-005 
       Octanol/air (Koa) model:  0.000551 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00232 
       Mackay model           :  0.00512 
       Octanol/air (Koa) model:  0.0422 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.6974 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00372 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1430
      Log Koc:  3.155 

 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 = 1.853 (BCF = 71.34)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.607E+004  hours   (1503 days)
    Half-Life from Model Lake : 3.936E+005  hours   (1.64E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       0.0423          1.25         1000       
   Water     16.9            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  0.801           8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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