ChemSpider 2D Image | N-(1,2-Benzoxazol-3-yl)-3,4-dimethoxybenzenesulfonamide | C15H14N2O5S

N-(1,2-Benzoxazol-3-yl)-3,4-dimethoxybenzenesulfonamide

  • Molecular FormulaC15H14N2O5S
  • Average mass334.347 Da
  • Monoisotopic mass334.062347 Da
  • ChemSpider ID6388519

More details:

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

Benzenesulfonamide, N-1,2-benzisoxazol-3-yl-3,4-dimethoxy- [ACD/Index Name]
N-(1,2-Benzoxazol-3-yl)-3,4-dimethoxybenzenesulfonamide [ACD/IUPAC Name]
N-(1,2-Benzoxazol-3-yl)-3,4-diméthoxybenzènesulfonamide [French] [ACD/IUPAC Name]
N-(1,2-Benzoxazol-3-yl)-3,4-dimethoxybenzolsulfonamid [German] [ACD/IUPAC Name]
N-1,2-benzisoxazol-3-yl-3,4-dimethoxybenzenesulfonamide
N-Benzo[d]isoxazol-3-yl-3,4-dimethoxy-benzenesulfonamide

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

ZINC06800806 [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: 523.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 270.3±32.9 °C
Index of Refraction: 1.633
Molar Refractivity: 84.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 33.89
ACD/KOC (pH 5.5): 428.35
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 8.34
ACD/KOC (pH 7.4): 105.45
Polar Surface Area: 99 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 59.8±3.0 dyne/cm
Molar Volume: 236.7±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-009  (Modified Grain method)
    Subcooled liquid VP: 9.81E-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):  149.9
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.0143 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.38E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.845E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -10.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8522
   Biowin2 (Non-Linear Model)     :   0.9403
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3441  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5196  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1663
   Biowin6 (MITI Non-Linear Model):   0.0266
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3650
 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):  1.31E-005 Pa (9.81E-008 mm Hg)
  Log Koa (Koawin est  ): 12.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.229 
       Octanol/air (Koa) model:  0.716 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.892 
       Mackay model           :  0.948 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.5346 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.92 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.047E+004
      Log Koc:  4.311 

 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 = 0.842 (BCF = 6.95)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  8.38E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.278E+009  hours   (5.323E+007 days)
    Half-Life from Model Lake : 1.394E+010  hours   (5.807E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       0.000105        1.27         1000       
   Water     23              900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 1.42e+003 hr

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