ChemSpider 2D Image | 2-Phenyl-2,3-dihydro-1,5-benzothiazepin-4(5H)-one 1,1-dioxide | C15H13NO3S

2-Phenyl-2,3-dihydro-1,5-benzothiazepin-4(5H)-one 1,1-dioxide

  • Molecular FormulaC15H13NO3S
  • Average mass287.334 Da
  • Monoisotopic mass287.061615 Da
  • ChemSpider ID337756

More details:

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

1,1-Dioxyde de 2-phényl-2,3-dihydro-1,5-benzothiazépin-4(5H)-one [French] [ACD/IUPAC Name]
1,5-Benzothiazepin-4(5H)-one, 2,3-dihydro-2-phenyl-, 1,1-dioxide [ACD/Index Name]
2-Phenyl-2,3-dihydro-1,5-benzothiazepin-4(5H)-on-1,1-dioxid [German] [ACD/IUPAC Name]
2-Phenyl-2,3-dihydro-1,5-benzothiazepin-4(5H)-one 1,1-dioxide [ACD/IUPAC Name]
2-Phenyl-2,3-dihydro-1,5-benzothiazepin-4(5H)-one, S,S-dioxide
2-phenyl-2,3,4,5-tetrahydro-1H-1λ6,5-benzothiazepine-1,1,4-trione
2-phenyl-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine-1,1,4-trione
2-Phenyl-2,3-dihydro-1,5-benzothiazepin-4(5H)-on-1,1-dioxid

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

AIDS144538 [DBID]
AIDS-144538 [DBID]
AJ-091/33281063 [DBID]
Maybridge3_005475 [DBID]
NSC667469 [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: 573.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 300.4±30.1 °C
Index of Refraction: 1.615
Molar Refractivity: 75.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.78
ACD/KOC (pH 5.5): 336.26
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.78
ACD/KOC (pH 7.4): 336.26
Polar Surface Area: 72 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 217.3±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.99E-010  (Modified Grain method)
    Subcooled liquid VP: 3.7E-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):  66.29
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  466.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.276E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -11.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9490
   Biowin2 (Non-Linear Model)     :   0.9683
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5320  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6435  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0679
   Biowin6 (MITI Non-Linear Model):   0.0355
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4594
 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):  4.93E-006 Pa (3.7E-008 mm Hg)
  Log Koa (Koawin est  ): 14.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.608 
       Octanol/air (Koa) model:  64.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.1570 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.911 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1376
      Log Koc:  3.138 

 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 = 1.411 (BCF = 25.76)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  5.09E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.95E+010  hours   (8.124E+008 days)
    Half-Life from Model Lake : 2.127E+011  hours   (8.863E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       1.38e-005       3.82         1000       
   Water     14.1            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.184           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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