ChemSpider 2D Image | N-(3,4-Dimethylphenyl)-5-(1-isopropyl-1H-tetrazol-5-yl)-2-methoxybenzenesulfonamide | C19H23N5O3S

N-(3,4-Dimethylphenyl)-5-(1-isopropyl-1H-tetrazol-5-yl)-2-methoxybenzenesulfonamide

  • Molecular FormulaC19H23N5O3S
  • Average mass401.483 Da
  • Monoisotopic mass401.152161 Da
  • ChemSpider ID1258265

More details:

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

Benzenesulfonamide, N-(3,4-dimethylphenyl)-2-methoxy-5-[1-(1-methylethyl)-1H-tetrazol-5-yl]- [ACD/Index Name]
N-(3,4-Dimethylphenyl)-5-(1-isopropyl-1H-tetrazol-5-yl)-2-methoxybenzenesulfonamide [ACD/IUPAC Name]
N-(3,4-Diméthylphényl)-5-(1-isopropyl-1H-tétrazol-5-yl)-2-méthoxybenzènesulfonamide [French] [ACD/IUPAC Name]
N-(3,4-Dimethylphenyl)-5-(1-isopropyl-1H-tetrazol-5-yl)-2-methoxybenzolsulfonamid [German] [ACD/IUPAC Name]
(3,4-dimethylphenyl)({2-methoxy-5-[1-(methylethyl)(1,2,3,4-tetraazol-5-yl)]phenyl}sulfonyl)amine
494200-76-9 [RN]
MFCD03298098
N-(3,4-dimethylphenyl)-2-methoxy-5-(1-propan-2-yltetrazol-5-yl)benzenesulfonamide
N-(3,4-dimethylphenyl)-2-methoxy-5-[1-(propan-2-yl)-1H-1,2,3,4-tetrazol-5-yl]benzene-1-sulfonamide
N-(3,4-dimethylphenyl)-2-methoxy-5-[1-(propan-2-yl)-1H-tetrazol-5-yl]benzenesulfonamide

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

ZINC01464699 [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: 605.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.0±3.0 kJ/mol
    Flash Point: 320.0±34.3 °C
    Index of Refraction: 1.633
    Molar Refractivity: 108.9±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 3.06
    ACD/BCF (pH 5.5): 125.37
    ACD/KOC (pH 5.5): 1104.32
    ACD/LogD (pH 7.4): 2.97
    ACD/BCF (pH 7.4): 100.40
    ACD/KOC (pH 7.4): 884.37
    Polar Surface Area: 107 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 47.3±7.0 dyne/cm
    Molar Volume: 304.9±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.6E-012  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  3.374
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0029 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.50E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.768E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -9.648  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7977
   Biowin2 (Non-Linear Model)     :   0.6704
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1041  (months      )
   Biowin4 (Primary Survey Model) :   3.2085  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2043
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7066
 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):  1.49E-007 Pa (1.12E-009 mm Hg)
  Log Koa (Koawin est  ): 13.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.1 
       Octanol/air (Koa) model:  3.08 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.3492 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.895 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.162E+005
      Log Koc:  5.335 

 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 = 1.959 (BCF = 90.92)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  5.5E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.133E+008  hours   (8.887E+006 days)
    Half-Life from Model Lake : 2.327E+009  hours   (9.695E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       0.0195          1.79         1000       
   Water     11.3            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.855           1.3e+004     0          
     Persistence Time: 2.19e+003 hr

    Click to predict properties on the Chemicalize site


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