ChemSpider 2D Image | 2-Amino-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide | C14H13N3O4S

2-Amino-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide

  • Molecular FormulaC14H13N3O4S
  • Average mass319.336 Da
  • Monoisotopic mass319.062683 Da
  • ChemSpider ID4143684

More details:

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

2-Amino-N-(2-methoxyphenyl)-1,3-benzoxazol-5-sulfonamid [German] [ACD/IUPAC Name]
2-Amino-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide [ACD/IUPAC Name]
2-Amino-N-(2-méthoxyphényl)-1,3-benzoxazole-5-sulfonamide [French] [ACD/IUPAC Name]
5-Benzoxazolesulfonamide, 2-amino-N-(2-methoxyphenyl)- [ACD/Index Name]
851115-99-6 [RN]
MFCD06655761 [MDL number]

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

ZINC03888412 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 546.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 284.4±32.9 °C
Index of Refraction: 1.686
Molar Refractivity: 81.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 21.47
ACD/KOC (pH 5.5): 312.37
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 18.94
ACD/KOC (pH 7.4): 275.68
Polar Surface Area: 116 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 72.7±3.0 dyne/cm
Molar Volume: 215.0±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-010  (Modified Grain method)
    Subcooled liquid VP: 3.28E-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):  140.9
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.636 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.21E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.029E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -13.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4937
   Biowin2 (Non-Linear Model)     :   0.2342
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3004  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3558  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1424
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0113
 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):  4.37E-006 Pa (3.28E-008 mm Hg)
  Log Koa (Koawin est  ): 15.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.686 
       Octanol/air (Koa) model:  1.33E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.0287 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.291 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7626
      Log Koc:  3.882 

 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 = 0.947 (BCF = 8.847)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  6.21E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.685E+012  hours   (7.02E+010 days)
    Half-Life from Model Lake : 1.838E+013  hours   (7.658E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       2.19e-007       4.58         1000       
   Water     20.6            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  0.0951          8.1e+003     0          
     Persistence Time: 1.49e+003 hr

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