ChemSpider 2D Image | 10,11-Dihydrodibenzo[b,f][1,4]oxazepine | C13H11NO

10,11-Dihydrodibenzo[b,f][1,4]oxazepine

  • Molecular FormulaC13H11NO
  • Average mass197.232 Da
  • Monoisotopic mass197.084061 Da
  • ChemSpider ID563699

More details:

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

10,11-Dihydrodibenzo[b,f][1,4]oxazepin [German] [ACD/IUPAC Name]
10,11-Dihydrodibenzo[b,f][1,4]oxazepine [ACD/IUPAC Name]
10,11-Dihydrodibenzo[b,f][1,4]oxazépine [French] [ACD/IUPAC Name]
2244-60-2 [RN]
Dibenz[b,f][1,4]oxazepine, 10,11-dihydro- [ACD/Index Name]
[2244-60-2] [RN]
10,11-dihydrodibenz[b,f][1,4]oxazepine
10,11-dihydrodibenz<1,4>oxazepine
10,11-dihydrodibenzo[{b},{f}][1,4]oxazepine
10,11-Dihydro-dibenzo[b,f][1,4]oxazepine
More...

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

MFCD00506428 [DBID]
MLS000032077 [DBID]
SMR000012210 [DBID]
ZERO/005128 [DBID]
ZINC00356516 [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: 370.8±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.8±3.0 kJ/mol
Flash Point: 144.1±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: 2.65
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 115.07
ACD/KOC (pH 5.5): 1023.95
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 121.25
ACD/KOC (pH 7.4): 1079.04
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):  5.092
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.904 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.676E-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:  -5.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.183
      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  ): 9.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.43E-005 
       Octanol/air (Koa) model:  0.000374 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00232 
       Mackay model           :  0.00512 
       Octanol/air (Koa) model:  0.0291 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.3387 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.238 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    :  4724
      Log Koc:  3.674 

 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 = 1.859 (BCF = 72.28)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.455E+004  hours   (1023 days)
    Half-Life from Model Lake : 2.679E+005  hours   (1.116E+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       0.108           4.48         1000       
   Water     15.6            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  0.741           8.1e+003     0          
     Persistence Time: 1.29e+003 hr

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