ChemSpider 2D Image | 4-Methyl-N-(4-oxo-4H-3,1-benzothiazin-2-yl)benzamide | C16H12N2O2S

4-Methyl-N-(4-oxo-4H-3,1-benzothiazin-2-yl)benzamide

  • Molecular FormulaC16H12N2O2S
  • Average mass296.344 Da
  • Monoisotopic mass296.061951 Da
  • ChemSpider ID563620

More details:

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

4-Methyl-N-(4-oxo-4H-3,1-benzothiazin-2-yl)benzamid [German] [ACD/IUPAC Name]
4-Methyl-N-(4-oxo-4H-3,1-benzothiazin-2-yl)benzamide [ACD/IUPAC Name]
4-Méthyl-N-(4-oxo-4H-3,1-benzothiazin-2-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-methyl-N-(4-oxo-4H-3,1-benzothiazin-2-yl)- [ACD/Index Name]
(4-methylphenyl)-N-(4-oxobenzo[d]1,3-thiazin-2-yl)carboxamide
178675-07-5 [RN]
4-methyl-N-(4-oxo-3,1-benzothiazin-2-yl)benzamide
4-Methyl-N-(4-oxo-4H-benzo[d][1,3]thiazin-2-yl)-benzamide
N-(4-keto-3,1-benzothiazin-2-yl)-4-methyl-benzamide

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

BAS 02998701 [DBID]
EU-0076099 [DBID]
MLS000075822 [DBID]
SMR000011726 [DBID]
ZINC00180607 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.681
    Molar Refractivity: 84.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.04
    ACD/LogD (pH 5.5): 2.49
    ACD/BCF (pH 5.5): 45.83
    ACD/KOC (pH 5.5): 537.77
    ACD/LogD (pH 7.4): 2.48
    ACD/BCF (pH 7.4): 44.81
    ACD/KOC (pH 7.4): 525.79
    Polar Surface Area: 84 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 53.3±7.0 dyne/cm
    Molar Volume: 222.3±7.0 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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-010  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  67.21
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  131.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.76E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.213E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -11.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8713
   Biowin2 (Non-Linear Model)     :   0.8879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4152  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5571  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0643
   Biowin6 (MITI Non-Linear Model):   0.0203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8670
 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):  2.91E-006 Pa (2.18E-008 mm Hg)
  Log Koa (Koawin est  ): 14.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03 
       Octanol/air (Koa) model:  41.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.3952 E-12 cm3/molecule-sec
      Half-Life =     0.863 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.355 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3062
      Log Koc:  3.486 

 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 = 1.358 (BCF = 22.83)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  6.76E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.491E+010  hours   (6.212E+008 days)
    Half-Life from Model Lake : 1.627E+011  hours   (6.777E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       3.17e-005       20.7         1000       
   Water     14.6            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.165           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

    Click to predict properties on the Chemicalize site


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