ChemSpider 2D Image | 11-(2-Methoxyphenyl)-3-methyl-3,4,5,11-tetrahydrodibenzo[b,e][1,4]thiazepin-1(2H)-one | C21H21NO2S

11-(2-Methoxyphenyl)-3-methyl-3,4,5,11-tetrahydrodibenzo[b,e][1,4]thiazepin-1(2H)-one

  • Molecular FormulaC21H21NO2S
  • Average mass351.462 Da
  • Monoisotopic mass351.129303 Da
  • ChemSpider ID2412085

More details:

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

11-(2-Methoxyphenyl)-3-methyl-3,4,5,11-tetrahydrodibenzo[b,e][1,4]thiazepin-1(2H)-on [German] [ACD/IUPAC Name]
11-(2-Methoxyphenyl)-3-methyl-3,4,5,11-tetrahydrodibenzo[b,e][1,4]thiazepin-1(2H)-one [ACD/IUPAC Name]
11-(2-Méthoxyphényl)-3-méthyl-3,4,5,11-tétrahydrodibenzo[b,e][1,4]thiazépin-1(2H)-one [French] [ACD/IUPAC Name]
Dibenzo[b,e][1,4]thiazepin-1(2H)-one, 3,4,5,11-tetrahydro-11-(2-methoxyphenyl)-3-methyl- [ACD/Index Name]
11-(2-methoxyphenyl)-3-methyl-2,3,4-trihydro-5H,11H-benzo[b]benzo[1,2-e]1,4-thiazepin-1-one
11-(2-Methoxy-phenyl)-3-methyl-3,4,5,11-tetrahydro-2H-10-thia-5-aza-dibenzo[a,d]cyclohepten-1-one
6-(2-methoxyphenyl)-9-methyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
726200-45-9 [RN]

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

A4008/0170875 [DBID]
BAS 10853196 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 517.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.0±3.0 kJ/mol
    Flash Point: 267.0±30.1 °C
    Index of Refraction: 1.656
    Molar Refractivity: 102.0±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.99
    ACD/LogD (pH 5.5): 4.09
    ACD/BCF (pH 5.5): 750.82
    ACD/KOC (pH 5.5): 3980.23
    ACD/LogD (pH 7.4): 4.09
    ACD/BCF (pH 7.4): 750.82
    ACD/KOC (pH 7.4): 3980.24
    Polar Surface Area: 64 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 55.5±5.0 dyne/cm
    Molar Volume: 277.6±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.12E-010  (Modified Grain method)
    Subcooled liquid VP: 5.25E-008 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):  0.561
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10404 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.045E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -10.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4852
   Biowin2 (Non-Linear Model)     :   0.1097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2069  (months      )
   Biowin4 (Primary Survey Model) :   3.2872  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0695
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7457
 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):  7E-006 Pa (5.25E-008 mm Hg)
  Log Koa (Koawin est  ): 15.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.429 
       Octanol/air (Koa) model:  1.15E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.9216 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.924 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.004E+004
      Log Koc:  4.302 

 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 = 2.937 (BCF = 865.8)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.006E+009  hours   (1.669E+008 days)
    Half-Life from Model Lake :  4.37E+010  hours   (1.821E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       2.79e-005       1.23         1000       
   Water     7.12            1.44e+003    1000       
   Soil      81.2            2.88e+003    1000       
   Sediment  11.6            1.3e+004     0          
     Persistence Time: 3.23e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement