ChemSpider 2D Image | 11-(2-Methoxyphenyl)-3-phenyl-3,4,5,11-tetrahydrodibenzo[b,e][1,4]thiazepin-1(2H)-one | C26H23NO2S

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

  • Molecular FormulaC26H23NO2S
  • Average mass413.531 Da
  • Monoisotopic mass413.144958 Da
  • ChemSpider ID4070667

More details:






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

11-(2-Methoxyphenyl)-3-phenyl-3,4,5,11-tetrahydrodibenzo[b,e][1,4]thiazepin-1(2H)-on [German] [ACD/IUPAC Name]
11-(2-Methoxyphenyl)-3-phenyl-3,4,5,11-tetrahydrodibenzo[b,e][1,4]thiazepin-1(2H)-one [ACD/IUPAC Name]
11-(2-Méthoxyphényl)-3-phényl-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-phenyl- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 587.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.7±3.0 kJ/mol
Flash Point: 309.1±30.1 °C
Index of Refraction: 1.688
Molar Refractivity: 122.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 5.59
ACD/BCF (pH 5.5): 10510.00
ACD/KOC (pH 5.5): 26317.97
ACD/LogD (pH 7.4): 5.59
ACD/BCF (pH 7.4): 10510.01
ACD/KOC (pH 7.4): 26317.99
Polar Surface Area: 64 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 60.1±5.0 dyne/cm
Molar Volume: 320.2±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) =  5.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-012  (Modified Grain method)
    Subcooled liquid VP: 7.41E-010 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):  0.02132
       log Kow used: 5.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0015482 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 :   1.66E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.652E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.94  (KowWin est)
  Log Kaw used:  -12.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.108
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6384
   Biowin2 (Non-Linear Model)     :   0.3546
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0169  (months      )
   Biowin4 (Primary Survey Model) :   3.1340  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2357
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0459
 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):  9.88E-008 Pa (7.41E-010 mm Hg)
  Log Koa (Koawin est  ): 18.108
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.4 
       Octanol/air (Koa) model:  3.15E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.3802 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.895 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.674E+005
      Log Koc:  5.670 

 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 = 3.874 (BCF = 7486)
       log Kow used: 5.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.172E+010  hours   (2.988E+009 days)
    Half-Life from Model Lake : 7.824E+011  hours   (3.26E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              91.88  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.11  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       8.47e-005       1.21         1000       
   Water     2.55            1.44e+003    1000       
   Soil      51.2            2.88e+003    1000       
   Sediment  46.2            1.3e+004     0          
     Persistence Time: 5.11e+003 hr




                    

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