ChemSpider 2D Image | 2-(2-TOSYLAMINOPHENYL)-4H-3,1-BENZOXAZIN-4-ONE | C21H16N2O4S

2-(2-TOSYLAMINOPHENYL)-4H-3,1-BENZOXAZIN-4-ONE

  • Molecular FormulaC21H16N2O4S
  • Average mass392.428 Da
  • Monoisotopic mass392.083069 Da
  • ChemSpider ID856681

More details:

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

2-(2-TOSYLAMINOPHENYL)-4H-3,1-BENZOXAZIN-4-ONE
223-277-1 [EINECS]
3808-20-6 [RN]
4-Methyl-N-(2-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl)benzenesulfonamide
4-Methyl-N-[2-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]benzenesulfonamide [ACD/IUPAC Name]
4-Méthyl-N-[2-(4-oxo-4H-3,1-benzoxazin-2-yl)phényl]benzènesulfonamide [French] [ACD/IUPAC Name]
4-Methyl-N-[2-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]benzolsulfonamid [German] [ACD/IUPAC Name]
4-Methyl-N-[2-(4-oxo-4H-benzo[d][1,3]oxazin-2-yl)-phenyl]-benzenesulfonamide
Benzenesulfonamide, 4-methyl-N-(2-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl)-
Benzenesulfonamide, 4-methyl-N-[2-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-641/00127038 [DBID]
BAS 00398925 [DBID]
BIM-0011493.P001 [DBID]
CBMicro_011430 [DBID]
EU-0000086 [DBID]
ZINC00639781 [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: 561.4±53.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.4±3.0 kJ/mol
    Flash Point: 293.4±30.9 °C
    Index of Refraction: 1.663
    Molar Refractivity: 107.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.62
    ACD/LogD (pH 5.5): 3.64
    ACD/BCF (pH 5.5): 345.94
    ACD/KOC (pH 5.5): 2282.15
    ACD/LogD (pH 7.4): 3.49
    ACD/BCF (pH 7.4): 243.28
    ACD/KOC (pH 7.4): 1604.90
    Polar Surface Area: 93 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 54.1±7.0 dyne/cm
    Molar Volume: 289.1±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.75E-013  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  5.962
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.028453 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.114E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -9.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.618
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7896
   Biowin2 (Non-Linear Model)     :   0.8902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3973  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4420  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0285
   Biowin6 (MITI Non-Linear Model):   0.0099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5090
 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):  1.97E-008 Pa (1.48E-010 mm Hg)
  Log Koa (Koawin est  ): 12.618
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  152 
       Octanol/air (Koa) model:  1.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.5185 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.398 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.059E+004
      Log Koc:  4.782 

 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 = 1.786 (BCF = 61.13)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  1E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.16E+008  hours   (4.833E+006 days)
    Half-Life from Model Lake : 1.265E+009  hours   (5.272E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       0.129           4.8          1000       
   Water     16.3            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  0.625           8.1e+003     0          
     Persistence Time: 1.24e+003 hr

    Click to predict properties on the Chemicalize site


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