ChemSpider 2D Image | 2-Oxo-6-phenyl-3,4-dihydro-2H-5,1-benzothiazocine-1(6H)-carboxylic acid | C17H15NO3S

2-Oxo-6-phenyl-3,4-dihydro-2H-5,1-benzothiazocine-1(6H)-carboxylic acid

  • Molecular FormulaC17H15NO3S
  • Average mass313.371 Da
  • Monoisotopic mass313.077271 Da
  • ChemSpider ID118873

More details:






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

2H-5,1-Benzothiazocine-1(6H)-carboxylic acid, 3,4-dihydro-2-oxo-6-phenyl- [ACD/Index Name]
2-Oxo-6-phenyl-3,4-dihydro-2H-5,1-benzothiazocin-1(6H)-carbonsäure [German] [ACD/IUPAC Name]
2-Oxo-6-phenyl-3,4-dihydro-2H-5,1-benzothiazocine-1(6H)-carboxylic acid [ACD/IUPAC Name]
Acide 2-oxo-6-phényl-3,4-dihydro-2H-5,1-benzothiazocine-1(6H)-carboxylique [French] [ACD/IUPAC Name]
6-Phenyl-1,3,4,6-tetrahydro-2H-5,1-benzothiazocin-2-one-1-carboxylic acid
6-Ptboc
85099-00-9 [RN]
91167-74-7 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 500.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 256.4±32.9 °C
Index of Refraction: 1.647
Molar Refractivity: 85.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 1.26
ACD/KOC (pH 5.5): 10.60
ACD/LogD (pH 7.4): -0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 83 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 58.5±3.0 dyne/cm
Molar Volume: 235.2±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) =  0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.05E-011  (Modified Grain method)
    Subcooled liquid VP: 6.79E-009 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):  1731
       log Kow used: 0.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  106.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.203E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.90  (KowWin est)
  Log Kaw used:  -10.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7264
   Biowin2 (Non-Linear Model)     :   0.5885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5287  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4005  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1165
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0115
 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):  9.05E-007 Pa (6.79E-009 mm Hg)
  Log Koa (Koawin est  ): 11.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.31 
       Octanol/air (Koa) model:  0.0348 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.736 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.1935 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.939 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  919.6
      Log Koc:  2.964 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.565E+008  hours   (3.152E+007 days)
    Half-Life from Model Lake : 8.253E+009  hours   (3.439E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.00343         3.88         1000       
   Water     41.8            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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