ChemSpider 2D Image | 4-Methoxy-N-(2-oxotetrahydro-3-thiophenyl)-3-(1H-tetrazol-1-yl)benzenesulfonamide | C12H13N5O4S2

4-Methoxy-N-(2-oxotetrahydro-3-thiophenyl)-3-(1H-tetrazol-1-yl)benzenesulfonamide

  • Molecular FormulaC12H13N5O4S2
  • Average mass355.393 Da
  • Monoisotopic mass355.040894 Da
  • ChemSpider ID4471598

More details:

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

4-Methoxy-N-(2-oxotetrahydro-3-thiophenyl)-3-(1H-tetrazol-1-yl)benzenesulfonamide [ACD/IUPAC Name]
4-Méthoxy-N-(2-oxotétrahydro-3-thiophényl)-3-(1H-tétrazol-1-yl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-Methoxy-N-(2-oxotetrahydro-3-thiophenyl)-3-(1H-tetrazol-1-yl)benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-methoxy-N-(tetrahydro-2-oxo-3-thienyl)-3-(1H-tetrazol-1-yl)- [ACD/Index Name]
3-{[(4-methoxy-3-(1,2,3,4-tetraazolyl)phenyl)sulfonyl]amino}-3,4,5-trihydrothiophen-2-one
4-methoxy-N-(2-oxotetrahydro-3-thienyl)-3-(1H-tetrazol-1-yl)benzenesulfonamide
4-methoxy-N-(2-oxotetrahydrothiophen-3-yl)-3-(1H-tetrazol-1-yl)benzenesulfonamide
4-methoxy-N-(2-oxothiolan-3-yl)-3-(1H-1,2,3,4-tetrazol-1-yl)benzene-1-sulfonamide
4-methoxy-N-(2-oxothiolan-3-yl)-3-(tetrazol-1-yl)benzenesulfonamide
MFCD07800707

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

A4123/0175817 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 653.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.2±3.0 kJ/mol
    Flash Point: 348.9±34.3 °C
    Index of Refraction: 1.767
    Molar Refractivity: 86.0±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.61
    ACD/LogD (pH 5.5): 0.21
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 30.84
    ACD/LogD (pH 7.4): 0.13
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 25.98
    Polar Surface Area: 150 Å2
    Polarizability: 34.1±0.5 10-24cm3
    Surface Tension: 76.7±7.0 dyne/cm
    Molar Volume: 207.6±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) =  -1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-011  (Modified Grain method)
    Subcooled liquid VP: 5.49E-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):  2965
       log Kow used: -1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4239e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.151E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.20  (KowWin est)
  Log Kaw used:  -14.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7103
   Biowin2 (Non-Linear Model)     :   0.5524
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3557  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4121  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0647
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3522
 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):  7.32E-007 Pa (5.49E-009 mm Hg)
  Log Koa (Koawin est  ): 12.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.1 
       Octanol/air (Koa) model:  1.69 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.7480 E-12 cm3/molecule-sec
      Half-Life =     0.492 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.902 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4073
      Log Koc:  3.610 

 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: -1.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.927E+012  hours   (2.053E+011 days)
    Half-Life from Model Lake : 5.375E+013  hours   (2.24E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       7.58e-007       11.8         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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