ChemSpider 2D Image | 1,5-Benzothiazepine | C9H7NS

1,5-Benzothiazepine

  • Molecular FormulaC9H7NS
  • Average mass161.224 Da
  • Monoisotopic mass161.029922 Da
  • ChemSpider ID11287292

More details:

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

1,5-Benzothiazepin [German] [ACD/IUPAC Name]
1,5-Benzothiazepine [ACD/Index Name] [ACD/IUPAC Name]
1,5-Benzothiazépine [French] [ACD/IUPAC Name]
[1,5]benzothiazepine
265-13-4 [RN]
343-72-6 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 270.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.8±3.0 kJ/mol
Flash Point: 117.5±27.3 °C
Index of Refraction: 1.633
Molar Refractivity: 49.8±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 35.69
ACD/KOC (pH 5.5): 444.69
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.10
ACD/KOC (pH 7.4): 462.31
Polar Surface Area: 38 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 45.1±7.0 dyne/cm
Molar Volume: 139.5±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00358  (Modified Grain method)
    Subcooled liquid VP: 0.00952 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):  796.7
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  423.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.19E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.532E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -2.673  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.933
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6708
   Biowin2 (Non-Linear Model)     :   0.6725
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8429  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6151  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2902
   Biowin6 (MITI Non-Linear Model):   0.1518
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3468
 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):  1.27 Pa (0.00952 mm Hg)
  Log Koa (Koawin est  ): 4.933
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.36E-006 
       Octanol/air (Koa) model:  2.1E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.54E-005 
       Mackay model           :  0.000189 
       Octanol/air (Koa) model:  1.68E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.1299 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.779 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000137 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3389
      Log Koc:  3.530 

 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 = 1.039 (BCF = 10.93)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  5.19E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      15.62  hours
    Half-Life from Model Lake :      276.9  hours   (11.54 days)

 Removal In Wastewater Treatment:
    Total removal:               5.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  percent
    Total to Air:                2.68  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.458           3.1          1000       
   Water     28.1            360          1000       
   Soil      71.3            720          1000       
   Sediment  0.137           3.24e+003    0          
     Persistence Time: 388 hr

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