ChemSpider 2D Image | N-(2,6-Dimethylphenyl)-2,4,6-trimethyl-3-(1H-tetrazol-1-yl)benzenesulfonamide | C18H21N5O2S

N-(2,6-Dimethylphenyl)-2,4,6-trimethyl-3-(1H-tetrazol-1-yl)benzenesulfonamide

  • Molecular FormulaC18H21N5O2S
  • Average mass371.457 Da
  • Monoisotopic mass371.141602 Da
  • ChemSpider ID1062398

More details:

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

Benzenesulfonamide, N-(2,6-dimethylphenyl)-2,4,6-trimethyl-3-(1H-tetrazol-1-yl)- [ACD/Index Name]
N-(2,6-Dimethylphenyl)-2,4,6-trimethyl-3-(1H-tetrazol-1-yl)benzenesulfonamide [ACD/IUPAC Name]
N-(2,6-Diméthylphényl)-2,4,6-triméthyl-3-(1H-tétrazol-1-yl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-(2,6-Dimethylphenyl)-2,4,6-trimethyl-3-(1H-tetrazol-1-yl)benzolsulfonamid [German] [ACD/IUPAC Name]
(2,6-dimethylphenyl)[(2,4,6-trimethyl-3-(1,2,3,4-tetraazolyl)phenyl)sulfonyl]a mine
(2,6-dimethylphenyl)[(2,4,6-trimethyl-3-(1,2,3,4-tetraazolyl)phenyl)sulfonyl]amine
864544-78-5 [RN]
AC1LOLIZ
AGN-PC-0K2T3L
AKOS003387018
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-080/43378983 [DBID]
ZINC01077828 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 557.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.9±3.0 kJ/mol
    Flash Point: 291.0±32.9 °C
    Index of Refraction: 1.649
    Molar Refractivity: 102.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.75
    ACD/LogD (pH 5.5): 2.72
    ACD/BCF (pH 5.5): 68.27
    ACD/KOC (pH 5.5): 715.02
    ACD/LogD (pH 7.4): 2.65
    ACD/BCF (pH 7.4): 59.32
    ACD/KOC (pH 7.4): 621.27
    Polar Surface Area: 98 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 47.6±7.0 dyne/cm
    Molar Volume: 282.3±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-011  (Modified Grain method)
    Subcooled liquid VP: 4.54E-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):  4.201
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4795 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.595E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -11.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.753
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8441
   Biowin2 (Non-Linear Model)     :   0.6501
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0040  (months      )
   Biowin4 (Primary Survey Model) :   2.9692  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1446
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4999
 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):  6.05E-007 Pa (4.54E-009 mm Hg)
  Log Koa (Koawin est  ): 14.753
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.96 
       Octanol/air (Koa) model:  139 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.1818 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.829 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.78E+005
      Log Koc:  5.444 

 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 = 2.040 (BCF = 109.5)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.187E+009  hours   (2.995E+008 days)
    Half-Life from Model Lake : 7.841E+010  hours   (3.267E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       0.000221        3.66         1000       
   Water     9.11            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.912           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

    Click to predict properties on the Chemicalize site


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