ChemSpider 2D Image | tiazesim | C19H22N2OS


  • Molecular FormulaC19H22N2OS
  • Average mass326.456 Da
  • Monoisotopic mass326.145294 Da
  • ChemSpider ID20775

More details:

Featured data source

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

1,5-Benzothiazepin-4(5H)-one, 5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-phenyl-
1,5-benzothiazepin-4(5H)-one, 5-(2-Dimethylaminoethyl)-2,3-dihydro-2-phenyl-
1,5-Benzothiazepin-4(5H)-one, 5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-phenyl- [ACD/Index Name]
5-[2-(Dimethylamino)ethyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4(5H)-on [German] [ACD/IUPAC Name]
5-[2-(Dimethylamino)ethyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4(5H)-one [ACD/IUPAC Name]
5-[2-(Diméthylamino)éthyl]-2-phényl-2,3-dihydro-1,5-benzothiazépin-4(5H)-one [French] [ACD/IUPAC Name]
5845-26-1 [RN]

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

AIDS016154 [DBID]
AIDS-016154 [DBID]
NSC169509 [DBID]
SQ 10496 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      2730 (estimated with error: 89) NIST Spectra mainlib_15277
    • Retention Index (Normal Alkane):

      2595 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 5845261; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) 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: 525.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 271.3±30.1 °C
Index of Refraction: 1.602
Molar Refractivity: 97.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 0.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.06
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 21.77
ACD/KOC (pH 7.4): 128.77
Polar Surface Area: 49 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 283.1±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-009  (Modified Grain method)
    Subcooled liquid VP: 1.49E-007 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):  38.69
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.765 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.64E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.431E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -11.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.202
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7251
   Biowin2 (Non-Linear Model)     :   0.6549
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1907  (months      )
   Biowin4 (Primary Survey Model) :   3.2991  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0337
   Biowin6 (MITI Non-Linear Model):   0.0124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6414
 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):  1.99E-005 Pa (1.49E-007 mm Hg)
  Log Koa (Koawin est  ): 14.202
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.151 
       Octanol/air (Koa) model:  39.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.845 
       Mackay model           :  0.924 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.0518 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.822 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.884 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.924E+004
      Log Koc:  4.466 

 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 = 1.415 (BCF = 25.99)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  8.64E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.224E+010  hours   (5.102E+008 days)
    Half-Life from Model Lake : 1.336E+011  hours   (5.565E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       4.08e-006       1.64         1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  0.174           1.3e+004     0          
     Persistence Time: 2.55e+003 hr


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