ChemSpider 2D Image | 1,4-Thiazepine | C5H5NS


  • Molecular FormulaC5H5NS
  • Average mass111.165 Da
  • Monoisotopic mass111.014267 Da
  • ChemSpider ID11259752

More details:

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

1,4-Thiazepin [German] [ACD/IUPAC Name]
1,4-Thiazepine [ACD/Index Name] [ACD/IUPAC Name]
1,4-Thiazépine [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 180.6±33.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.0±3.0 kJ/mol
Flash Point: 63.0±25.4 °C
Index of Refraction: 1.571
Molar Refractivity: 33.9±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.43
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 9.94
ACD/KOC (pH 5.5): 151.40
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 18.12
ACD/KOC (pH 7.4): 276.00
Polar Surface Area: 38 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 41.4±7.0 dyne/cm
Molar Volume: 103.2±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  177.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2015
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2131.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.43E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.839E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -1.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.762
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6946
   Biowin2 (Non-Linear Model)     :   0.8069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9535  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6874  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4186
   Biowin6 (MITI Non-Linear Model):   0.3321
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5814
 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):  131 Pa (0.981 mm Hg)
  Log Koa (Koawin est  ): 3.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.29E-008 
       Octanol/air (Koa) model:  1.42E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.28E-007 
       Mackay model           :  1.83E-006 
       Octanol/air (Koa) model:  1.14E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.8800 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.367 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi): 1.33E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  305.2
      Log Koc:  2.485 

 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 = 0.858 (BCF = 7.216)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  0.000443 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.469  hours
    Half-Life from Model Lake :      115.3  hours   (4.806 days)

 Removal In Wastewater Treatment:
    Total removal:              18.41  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.89  percent
    Total to Air:               16.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.02            2.42         1000       
   Water     37.1            360          1000       
   Soil      61.7            720          1000       
   Sediment  0.134           3.24e+003    0          
     Persistence Time: 213 hr


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