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ChemSpider 2D Image | Dibenzoxazepine | C13H9NO

Dibenzoxazepine

  • Molecular FormulaC13H9NO
  • Average mass195.217 Da
  • Monoisotopic mass195.068420 Da
  • ChemSpider ID8858

More details:






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

Dibenzoxazepine [Wiki]
257-07-8 [RN]
C1Q77A87V1
CR gas [Wiki]
CRガス [Japanese]
CR催淚性毒氣 [Chinese]
dibenz(b,f)(1,4)oxazepine
Dibenz(b,f)[1,4]oxazepine
Dibenz-(b,f)-1,4-oxazephine
Dibenz[b,f][1,4]oxazepine [ACD/Index Name]
More...

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

. [DBID]
BRN 0743986 [DBID]
EA 3547 [DBID]
NSC 293779 [DBID]
NSC293779 [DBID]
ZINC00500952 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Ether; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D4658
  • Gas Chromatography
    • Retention Index (Kovats):

      1742 (estimated with error: 89) NIST Spectra mainlib_226335, replib_222417, replib_226240, replib_226488
    • Retention Index (Normal Alkane):

      1803.5 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 280 C; End time: 10 min; Start time: 1 min; CAS no: 257078; Active phase: NB-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Soderstrom, M.T.; Bjork, H.; Hakkinen, V.M.A.; Kostiainen, O.; Kuitunen, M.-L.; Rautio, M., Identification of compounds relevant to the chemical weapons convention using selective gas chromatography detectors, gas chromatography-mass spectrometry and gas chromatography-Fourier transform infrared spectroscopy in an international trial proficiency test, J. Chromatogr. A, 742, 1996, 191-203.) NIST Spectra nist ri
    • Retention Index (Linear):

      1811 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 280 C; End time: 10 min; Start time: 1 min; CAS no: 257078; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Kostiainen, O., Gas Chromatography in Screening of Chemicals Related to the Chemical Weapons Convention, in Encyclopedia of Analytical Chemistry, Meyers, R.A., ed(s), John Wiley & Sons Ltd, Chichester, 2000, 963-979.) NIST Spectra nist ri
      1800 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 300 C; Start time: 2 min; CAS no: 257078; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: D'Agostino, P.A.; Provost, L.R., Gas chromatographic retention indices of chemical warfare agents and simulants, J. Chromatogr., 331, 1985, 47-54.) NIST Spectra nist ri
      2813.4 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 257078; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: D'Agostino, P.A.; Provost, L.R., Gas chromatographic retention indices of chemical warfare agents and simulants, J. Chromatogr., 331, 1985, 47-54.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 329.3±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.9±3.0 kJ/mol
Flash Point: 125.0±12.1 °C
Index of Refraction: 1.625
Molar Refractivity: 59.3±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 227.33
ACD/KOC (pH 5.5): 1692.38
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 227.33
ACD/KOC (pH 7.4): 1692.40
Polar Surface Area: 22 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 43.7±7.0 dyne/cm
Molar Volume: 167.5±7.0 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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000129  (Modified Grain method)
    Subcooled liquid VP: 0.000629 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):  3.73
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.38 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.77E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.884E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -3.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.889
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7865
   Biowin2 (Non-Linear Model)     :   0.9231
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7096  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6432  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3826
   Biowin6 (MITI Non-Linear Model):   0.3626
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2837
 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):  0.0839 Pa (0.000629 mm Hg)
  Log Koa (Koawin est  ): 6.889
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.58E-005 
       Octanol/air (Koa) model:  1.9E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00129 
       Mackay model           :  0.00285 
       Octanol/air (Koa) model:  0.000152 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.2587 E-12 cm3/molecule-sec
      Half-Life =     0.807 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.681 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00207 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.763E+004
      Log Koc:  4.576 

 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 = 1.990 (BCF = 97.76)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  9.77E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      85.16  hours   (3.548 days)
    Half-Life from Model Lake :       1046  hours   (43.59 days)

 Removal In Wastewater Treatment:
    Total removal:              13.25  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.59  percent
    Total to Air:                0.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.721           19.4         1000       
   Water     17.5            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  1.24            8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

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