Dibenzo[b,f][1,4]thiazepinone C13H9NOS structure

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Molecular Formula C13H9NOS
Average mass 227.282 Da
Density 1.3±0.1 g/cm3
Boiling Point 309.2±12.0 °C at 760 mmHg
Flash Point 140.8±19.6 °C
Molar Refractivity 65.4±0.3 cm3
Polarizability 25.9±0.5 10-24cm3
Surface Tension 51.2±3.0 dyne/cm
Molar Volume 175.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      265 °C SynQuest
      265 °C SynQuest 64011, 8H70-1-01
      265 °C Biosynth Q-200956
      265 °C LabNetwork LN00174300
    • Experimental Flash Point:

      140.8 °C Biosynth Q-200956
    • Experimental Gravity:

      140.8 g/mL Biosynth Q-200956
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      265 °C TCI D3693
  • Miscellaneous
    • Appearance:

      Off-white Powder Novochemy
      [NC-01909]
    • Safety:

      20/21/36/37/39 Novochemy
      [NC-01909]
      36/37/38 Novochemy
      [NC-01909]
      GHS07 Biosynth Q-200956
      GHS07; GHS09 Novochemy
      [NC-01909]
      H304; H332; H403 Novochemy
      [NC-01909]
      H315; H319; H335 Biosynth Q-200956
      IRRITANT Matrix Scientific 073954
      Irritant SynQuest 64011, 8H70-1-01
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-200956
      P301+P310; P337+P313 Novochemy
      [NC-01909]
      R22 Novochemy
      [NC-01909]
      R36/37/38 SynQuest 64011, 8H70-1-01
      TBC SynQuest 8H70-1-01
      Warning Biosynth Q-200956
      Warning Novochemy
      [NC-01909]
  • Gas Chromatography
    • Retention Index (Kovats):

      2038 (estimated with error: 89) NIST Spectra mainlib_241223

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

Density: 1.3±0.1 g/cm3
Boiling Point: 309.2±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.0±3.0 kJ/mol
Flash Point: 140.8±19.6 °C
Index of Refraction: 1.667
Molar Refractivity: 65.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 65.16
ACD/KOC (pH 5.5): 691.91
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 65.16
ACD/KOC (pH 7.4): 691.90
Polar Surface Area: 54 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 175.8±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) = 3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 423.77 (Adapted Stein & Brown method)
 Melting Pt (deg C): 176.99 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.77E-008 (Modified Grain method)
 Subcooled liquid VP: 2.18E-006 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): 4.233
 log Kow used: 3.23 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 8.9981 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.23E-011 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.076E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.23 (KowWin est)
 Log Kaw used: -8.879 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.109
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8495
 Biowin2 (Non-Linear Model) : 0.9222
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6427 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.7253 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2283
 Biowin6 (MITI Non-Linear Model): 0.1008
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4952
 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): 0.000291 Pa (2.18E-006 mm Hg)
 Log Koa (Koawin est ): 12.109
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0103 
 Octanol/air (Koa) model: 0.316 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.272 
 Mackay model : 0.452 
 Octanol/air (Koa) model: 0.962 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 19.0851 E-12 cm3/molecule-sec
 Half-Life = 0.560 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.725 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.362 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 656
 Log Koc: 2.817 

 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 = 1.790 (BCF = 61.62)
 log Kow used: 3.23 (estimated)

 Volatilization from Water:
 Henry LC: 3.23E-011 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.733E+007 hours (1.139E+006 days)
 Half-Life from Model Lake : 2.981E+008 hours (1.242E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 8.20 percent
 Total biodegradation: 0.14 percent
 Total sludge adsorption: 8.05 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 0.000362 13.4 1000 
 Water 12.1 900 1000 
 Soil 87.4 1.8e+003 1000 
 Sediment 0.467 8.1e+003 0 
 Persistence Time: 1.81e+003 hr




 

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