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Search term: MF = 'C_{23}H_{17}NO_{5}S'
ChemSpider 2D Image | 3-Benzoyl-2-methyl-1,1-dioxido-2H-1,2-benzothiazin-4-yl benzoate | C23H17NO5S

3-Benzoyl-2-methyl-1,1-dioxido-2H-1,2-benzothiazin-4-yl benzoate

  • Molecular FormulaC23H17NO5S
  • Average mass419.450 Da
  • Monoisotopic mass419.082733 Da
  • ChemSpider ID1021925

More details:

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

3-Benzoyl-2-methyl-1,1-dioxido-2H-1,2-benzothiazin-4-yl benzoate [ACD/IUPAC Name]
3-Benzoyl-2-methyl-1,1-dioxido-2H-1,2-benzothiazin-4-yl-benzoat [German] [ACD/IUPAC Name]
Benzoate de 3-benzoyl-2-méthyl-1,1-dioxydo-2H-1,2-benzothiazin-4-yle [French] [ACD/IUPAC Name]
Methanone, [4-(benzoyloxy)-2-methyl-1,1-dioxido-2H-1,2-benzothiazin-3-yl]phenyl- [ACD/Index Name]
2-methyl-1,1-dioxo-3-(phenylcarbonyl)benzo[e]1,2-thiazin-4-yl benzoate
Benzoic acid 3-benzoyl-2-methyl-1,1-dioxo-1,2-dihydro-1λ*6*-benzo[e][1,2]thiazin-4-yl ester

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

AJ-292/41457352 [DBID]
ZINC00986224 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 576.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 302.5±32.9 °C
Index of Refraction: 1.692
Molar Refractivity: 111.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.33
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 1135.13
ACD/KOC (pH 5.5): 5350.58
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 1135.13
ACD/KOC (pH 7.4): 5350.58
Polar Surface Area: 89 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 68.8±5.0 dyne/cm
Molar Volume: 290.7±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-012  (Modified Grain method)
    Subcooled liquid VP: 7.03E-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):  0.9284
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6574 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.885E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -9.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9850
   Biowin2 (Non-Linear Model)     :   0.9863
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4340  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4591  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0412
   Biowin6 (MITI Non-Linear Model):   0.0099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3632
 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):  9.37E-008 Pa (7.03E-010 mm Hg)
  Log Koa (Koawin est  ): 13.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32 
       Octanol/air (Koa) model:  12.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.3116 E-12 cm3/molecule-sec
      Half-Life =     0.378 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.534 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  3.799E+004
      Log Koc:  4.580 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.898E-002  L/mol-sec
  Kb Half-Life at pH 8:     163.788  days   
  Kb Half-Life at pH 7:       4.484  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.523 (BCF = 33.35)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  4.53E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.647E+008  hours   (1.103E+007 days)
    Half-Life from Model Lake : 2.888E+009  hours   (1.203E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       0.0472          5.36         1000       
   Water     12.3            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  2.77            8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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