ChemSpider 2D Image | N-(2-Methylphenyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide | C15H14N2O4S

N-(2-Methylphenyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide

  • Molecular FormulaC15H14N2O4S
  • Average mass318.348 Da
  • Monoisotopic mass318.067413 Da
  • ChemSpider ID4098010

More details:






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

2H-1,4-Benzoxazine-6-sulfonamide, 3,4-dihydro-N-(2-methylphenyl)-3-oxo- [ACD/Index Name]
N-(2-Methylphenyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-sulfonamid [German] [ACD/IUPAC Name]
N-(2-Methylphenyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide [ACD/IUPAC Name]
N-(2-Méthylphényl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide [French] [ACD/IUPAC Name]
3-Oxo-3,4-dihydro-2H-benzo[1,4]oxazine-6-sulfonic acid o-tolylamide
6-{[(2-methylphenyl)amino]sulfonyl}-2H,4H-benzo[e]1,4-oxazin-3-one
Benzoic acid, 4-(aminomethyl)- (9CI)
MFCD05257368
N-(2-methylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide

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

A3450/0146501 [DBID]
BAS 14051070 [DBID]
ZINC04411753 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.641
Molar Refractivity: 81.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 31.94
ACD/KOC (pH 5.5): 415.16
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 27.74
ACD/KOC (pH 7.4): 360.54
Polar Surface Area: 93 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 59.1±3.0 dyne/cm
Molar Volume: 225.2±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) =  0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-011  (Modified Grain method)
    Subcooled liquid VP: 4.67E-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):  1801
       log Kow used: 0.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93473 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.38E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.443E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (KowWin est)
  Log Kaw used:  -10.747  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.597
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5134
   Biowin2 (Non-Linear Model)     :   0.1580
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3579  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5156  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0058
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0831
 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):  6.23E-007 Pa (4.67E-009 mm Hg)
  Log Koa (Koawin est  ): 11.597
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.82 
       Octanol/air (Koa) model:  0.0971 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.886 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 261.4671 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.453 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.685000 E-17 cm3/molecule-sec
      Half-Life =     0.680 Days (at 7E11 mol/cm3)
      Half-Life =     16.323 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  122.6
      Log Koc:  2.088 

 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: 0.85 (estimated)

 Volatilization from Water:
    Henry LC:  4.38E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.385E+009  hours   (9.938E+007 days)
    Half-Life from Model Lake : 2.602E+010  hours   (1.084E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00161         0.926        1000       
   Water     42.3            900          1000       
   Soil      57.6            1.8e+003     1000       
   Sediment  0.0869          8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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