ChemSpider 2D Image | MFCD00030761 | C9H9NOS

MFCD00030761

  • Molecular FormulaC9H9NOS
  • Average mass179.239 Da
  • Monoisotopic mass179.040482 Da
  • ChemSpider ID4397236

More details:

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

1,4-Benzothiazepin-5(2H)-one, 3,4-dihydro- [ACD/Index Name]
14944-00-4 [RN]
2,3-dihydro-1,4-benzothiazepin-5(4h)-one
3,4-Dihydro-1,4-benzothiazepin-5(2H)-on [German] [ACD/IUPAC Name]
3,4-Dihydro-1,4-benzothiazepin-5(2H)-one [ACD/IUPAC Name]
3,4-Dihydro-1,4-benzothiazépin-5(2H)-one [French] [ACD/IUPAC Name]
3,4-Dihydrobenzo[f][1,4]thiazepin-5(2H)-one
MFCD00030761
[14944-00-4] [RN]
2,3,4,5-tetrahydro-1,4-benzothiazepin-5-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 420.7±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.5±3.0 kJ/mol
    Flash Point: 208.2±23.2 °C
    Index of Refraction: 1.602
    Molar Refractivity: 50.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.97
    ACD/LogD (pH 5.5): 1.36
    ACD/BCF (pH 5.5): 6.38
    ACD/KOC (pH 5.5): 131.11
    ACD/LogD (pH 7.4): 1.36
    ACD/BCF (pH 7.4): 6.38
    ACD/KOC (pH 7.4): 131.11
    Polar Surface Area: 54 Å2
    Polarizability: 19.8±0.5 10-24cm3
    Surface Tension: 45.1±3.0 dyne/cm
    Molar Volume: 146.0±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.38E-006  (Modified Grain method)
    Subcooled liquid VP: 5.82E-005 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):  1992
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2161.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.25E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.186E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -8.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8724
   Biowin2 (Non-Linear Model)     :   0.9591
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7489  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7946  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3779
   Biowin6 (MITI Non-Linear Model):   0.3081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3535
 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):  0.00776 Pa (5.82E-005 mm Hg)
  Log Koa (Koawin est  ): 10.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000387 
       Octanol/air (Koa) model:  0.00471 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0138 
       Mackay model           :  0.03 
       Octanol/air (Koa) model:  0.274 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.6303 E-12 cm3/molecule-sec
      Half-Life =     0.349 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.190 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0219 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  265.6
      Log Koc:  2.424 

 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 = 0.603 (BCF = 4.01)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  6.25E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.254E+007  hours   (5.226E+005 days)
    Half-Life from Model Lake : 1.368E+008  hours   (5.701E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.000682        8.38         1000       
   Water     29.1            900          1000       
   Soil      70.8            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.27e+003 hr

    Click to predict properties on the Chemicalize site


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