ChemSpider 2D Image | 2,2-Dimethyl-2,3-dihydro-1,5-benzothiazepine-4(5H)-thione | C11H13NS2

2,2-Dimethyl-2,3-dihydro-1,5-benzothiazepine-4(5H)-thione

  • Molecular FormulaC11H13NS2
  • Average mass223.358 Da
  • Monoisotopic mass223.048935 Da
  • ChemSpider ID612607

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

1,5-Benzothiazepine-4(5H)-thione, 2,3-dihydro-2,2-dimethyl- [ACD/Index Name]
2,2-dimethyl-2,3,4,5-tetrahydro-1,5-benzothiazepine-4-thione
2,2-Dimethyl-2,3-dihydro-1,5-benzothiazepin-4(5H)-thion [German] [ACD/IUPAC Name]
2,2-Dimethyl-2,3-dihydro-1,5-benzothiazepine-4(5H)-thione [ACD/IUPAC Name]
2,2-Diméthyl-2,3-dihydro-1,5-benzothiazépine-4(5H)-thione [French] [ACD/IUPAC Name]
145603-08-3 [RN]
2,2-dimethyl-3,5-dihydro-1,5-benzothiazepine-4-thione
AC1LDX09
AGN-PC-0JV5WD
CHEMBL1522809
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-435/40771206 [DBID]
MLS000550443 [DBID]
SMR000115480 [DBID]
ZINC00085038 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 313.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.5±3.0 kJ/mol
    Flash Point: 143.5±28.7 °C
    Index of Refraction: 1.660
    Molar Refractivity: 66.6±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.17
    ACD/LogD (pH 5.5): 3.42
    ACD/BCF (pH 5.5): 235.35
    ACD/KOC (pH 5.5): 1734.90
    ACD/LogD (pH 7.4): 3.42
    ACD/BCF (pH 7.4): 235.21
    ACD/KOC (pH 7.4): 1733.91
    Polar Surface Area: 69 Å2
    Polarizability: 26.4±0.5 10-24cm3
    Surface Tension: 57.1±5.0 dyne/cm
    Molar Volume: 180.5±5.0 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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-006  (Modified Grain method)
    Subcooled liquid VP: 2.83E-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):  136.1
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.205 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.05E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.059E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -5.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.273
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6674
   Biowin2 (Non-Linear Model)     :   0.6911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4393  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5775  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2953
   Biowin6 (MITI Non-Linear Model):   0.1322
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7269
 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):  0.00377 Pa (2.83E-005 mm Hg)
  Log Koa (Koawin est  ): 8.273
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000795 
       Octanol/air (Koa) model:  4.6E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0279 
       Mackay model           :  0.0598 
       Octanol/air (Koa) model:  0.00367 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9463 E-12 cm3/molecule-sec
      Half-Life =     0.383 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.593 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0439 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  173.1
      Log Koc:  2.238 

 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 = 1.450 (BCF = 28.21)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  8.05E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.087E+004  hours   (453 days)
    Half-Life from Model Lake : 1.187E+005  hours   (4947 days)

 Removal In Wastewater Treatment:
    Total removal:               4.26  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       0.241           9.18         1000       
   Water     18.1            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  0.261           8.1e+003     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


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