ChemSpider 2D Image | N-Cyclohexyl-2,6-dimethyl-4-(1H-tetrazol-1-yl)benzenesulfonamide | C15H21N5O2S

N-Cyclohexyl-2,6-dimethyl-4-(1H-tetrazol-1-yl)benzenesulfonamide

  • Molecular FormulaC15H21N5O2S
  • Average mass335.424 Da
  • Monoisotopic mass335.141602 Da
  • ChemSpider ID3358158

More details:

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

Benzenesulfonamide, N-cyclohexyl-2,6-dimethyl-4-(1H-tetrazol-1-yl)- [ACD/Index Name]
N-Cyclohexyl-2,6-dimethyl-4-(1H-tetrazol-1-yl)benzenesulfonamide [ACD/IUPAC Name]
N-Cyclohexyl-2,6-diméthyl-4-(1H-tétrazol-1-yl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-Cyclohexyl-2,6-dimethyl-4-(1H-tetrazol-1-yl)benzolsulfonamid [German] [ACD/IUPAC Name]
[(2,6-dimethyl-4-(1,2,3,4-tetraazolyl)phenyl)sulfonyl]cyclohexylamine
MFCD03197056
N-cyclohexyl-2,6-dimethyl-4-(1H-1,2,3,4-tetrazol-1-yl)benzene-1-sulfonamide
N-cyclohexyl-2,6-dimethyl-4-(tetrazol-1-yl)benzenesulfonamide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 533.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.9±3.0 kJ/mol
    Flash Point: 276.4±32.9 °C
    Index of Refraction: 1.681
    Molar Refractivity: 89.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.82
    ACD/LogD (pH 5.5): 1.88
    ACD/BCF (pH 5.5): 15.74
    ACD/KOC (pH 5.5): 250.25
    ACD/LogD (pH 7.4): 1.88
    ACD/BCF (pH 7.4): 15.73
    ACD/KOC (pH 7.4): 250.16
    Polar Surface Area: 98 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 56.3±7.0 dyne/cm
    Molar Volume: 236.7±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.18E-010  (Modified Grain method)
    Subcooled liquid VP: 5.98E-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):  69.02
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  666.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.47E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.591E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -10.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.851
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6972
   Biowin2 (Non-Linear Model)     :   0.3543
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3082  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2267  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0671
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7544
 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):  7.97E-006 Pa (5.98E-008 mm Hg)
  Log Koa (Koawin est  ): 12.851
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.376 
       Octanol/air (Koa) model:  1.74 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.931 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.6686 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.236 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.432E+004
      Log Koc:  4.735 

 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 = 1.140 (BCF = 13.8)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  8.47E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.266E+009  hours   (5.275E+007 days)
    Half-Life from Model Lake : 1.381E+010  hours   (5.755E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       0.000152        6.47         1000       
   Water     17.2            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  0.116           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

    Click to predict properties on the Chemicalize site


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