ChemSpider 2D Image | 4-Acetyl-N-[3-(1H-tetrazol-1-yl)phenyl]benzenesulfonamide | C15H13N5O3S

4-Acetyl-N-[3-(1H-tetrazol-1-yl)phenyl]benzenesulfonamide

  • Molecular FormulaC15H13N5O3S
  • Average mass343.360 Da
  • Monoisotopic mass343.073914 Da
  • ChemSpider ID6005409

More details:

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

4-Acetyl-N-[3-(1H-tetrazol-1-yl)phenyl]benzenesulfonamide [ACD/IUPAC Name]
4-Acétyl-N-[3-(1H-tétrazol-1-yl)phényl]benzènesulfonamide [French] [ACD/IUPAC Name]
4-Acetyl-N-[3-(1H-tetrazol-1-yl)phenyl]benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-acetyl-N-[3-(1H-tetrazol-1-yl)phenyl]- [ACD/Index Name]
4-Acetyl-N-(3-tetrazol-1-yl-phenyl)-benzenesulfonamide
4-acetyl-N-[3-(tetrazol-1-yl)phenyl]benzenesulfonamide
879762-92-2 [RN]

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

ZINC05451523 [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: 584.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.4±3.0 kJ/mol
    Flash Point: 307.5±32.9 °C
    Index of Refraction: 1.698
    Molar Refractivity: 90.6±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.35
    ACD/LogD (pH 5.5): 1.20
    ACD/BCF (pH 5.5): 4.71
    ACD/KOC (pH 5.5): 103.92
    ACD/LogD (pH 7.4): 0.51
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 21.51
    Polar Surface Area: 115 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 62.9±7.0 dyne/cm
    Molar Volume: 234.9±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) =  0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.37E-011  (Modified Grain method)
    Subcooled liquid VP: 9.25E-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):  184.9
       log Kow used: 0.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2897.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.801E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.60  (KowWin est)
  Log Kaw used:  -14.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5909
   Biowin2 (Non-Linear Model)     :   0.0895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4179  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3301  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1172
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4943
 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):  1.23E-006 Pa (9.25E-009 mm Hg)
  Log Koa (Koawin est  ): 14.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.43 
       Octanol/air (Koa) model:  136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.6891 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.718 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6154
      Log Koc:  3.789 

 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: 0.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.199E+012  hours   (2.583E+011 days)
    Half-Life from Model Lake : 6.763E+013  hours   (2.818E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.34e-007       3.44         1000       
   Water     43.9            900          1000       
   Soil      56              1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

    Click to predict properties on the Chemicalize site


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