ChemSpider 2D Image | 8-Aminodibenzo[b,e][1,4]thiazepin-11(5H)-one | C13H10N2OS

8-Aminodibenzo[b,e][1,4]thiazepin-11(5H)-one

  • Molecular FormulaC13H10N2OS
  • Average mass242.296 Da
  • Monoisotopic mass242.051376 Da
  • ChemSpider ID19982149

More details:

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

8-Amino-10,11-dihydro-dibenzo(b,e)(1,4)thiazepin-11-one
8-Aminodibenzo[b,e][1,4]thiazepin-11(5H)-on [German] [ACD/IUPAC Name]
8-Aminodibenzo[b,e][1,4]thiazepin-11(5H)-one [ACD/IUPAC Name]
8-Aminodibenzo[b,e][1,4]thiazépin-11(5H)-one [French] [ACD/IUPAC Name]
Dibenzo[b,e][1,4]thiazepin-11(5H)-one, 8-amino- [ACD/Index Name]
105554-89-0 [RN]
8-amino-10,11-dihydrodibenzo(b,e)1,4-thiazepin-11-one

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 460.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.1±3.0 kJ/mol
Flash Point: 232.2±28.7 °C
Index of Refraction: 1.711
Molar Refractivity: 69.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.79
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.14
ACD/KOC (pH 5.5): 412.52
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.44
ACD/KOC (pH 7.4): 429.14
Polar Surface Area: 80 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 61.2±3.0 dyne/cm
Molar Volume: 178.1±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.23E-008  (Modified Grain method)
    Subcooled liquid VP: 2.01E-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):  8.594
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  135.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.72E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.940E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -10.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1647
   Biowin2 (Non-Linear Model)     :   0.0141
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3938  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2814  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2665
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3876
 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):  0.000268 Pa (2.01E-006 mm Hg)
  Log Koa (Koawin est  ): 13.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0112 
       Octanol/air (Koa) model:  4.69 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.288 
       Mackay model           :  0.472 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.38 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1062
      Log Koc:  3.026 

 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 = 1.439 (BCF = 27.47)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  7.72E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.181E+009  hours   (4.919E+007 days)
    Half-Life from Model Lake : 1.288E+010  hours   (5.366E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       9.31e-006       1.28         1000       
   Water     13.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.197           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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