ChemSpider 2D Image | 5-(1-Ethyl-1H-tetrazol-5-yl)-2-methoxy-N-phenethyl-benzenesulfonamide | C18H21N5O3S

5-(1-Ethyl-1H-tetrazol-5-yl)-2-methoxy-N-phenethyl-benzenesulfonamide

  • Molecular FormulaC18H21N5O3S
  • Average mass387.456 Da
  • Monoisotopic mass387.136505 Da
  • ChemSpider ID1015194

More details:

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

5-(1-Ethyl-1H-tetrazol-5-yl)-2-methoxy-N-(2-phenylethyl)benzenesulfonamide [ACD/IUPAC Name]
5-(1-Éthyl-1H-tétrazol-5-yl)-2-méthoxy-N-(2-phényléthyl)benzènesulfonamide [French] [ACD/IUPAC Name]
5-(1-Ethyl-1H-tetrazol-5-yl)-2-methoxy-N-(2-phenylethyl)benzolsulfonamid [German] [ACD/IUPAC Name]
5-(1-Ethyl-1H-tetrazol-5-yl)-2-methoxy-N-phenethyl-benzenesulfonamide
Benzenesulfonamide, 5-(1-ethyl-1H-tetrazol-5-yl)-2-methoxy-N-(2-phenylethyl)- [ACD/Index Name]
{[5-(1-ethyl(1,2,3,4-tetraazol-5-yl))-2-methoxyphenyl]sulfonyl}(2-phenylethyl)amine
374092-08-7 [RN]
5-(1-ethyl-1H-1,2,3,4-tetrazol-5-yl)-2-methoxy-N-(2-phenylethyl)benzene-1-sulfonamide
5-(1-ethyl-1H-tetraazol-5-yl)-2-methoxy-N-(2-phenylethyl)benzenesulfonamide
5-(1-ethyltetrazol-5-yl)-2-methoxy-N-(2-phenylethyl)benzenesulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/15441514 [DBID]
BAS 02234823 [DBID]
BIM-0003281.P001 [DBID]
CBMicro_003210 [DBID]
MLS000111735 [DBID]
SMR000107657 [DBID]
ZINC00972702 [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: 617.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.6±3.0 kJ/mol
    Flash Point: 327.3±34.3 °C
    Index of Refraction: 1.639
    Molar Refractivity: 104.8±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.44
    ACD/LogD (pH 5.5): 2.39
    ACD/BCF (pH 5.5): 38.59
    ACD/KOC (pH 5.5): 475.53
    ACD/LogD (pH 7.4): 2.39
    ACD/BCF (pH 7.4): 38.57
    ACD/KOC (pH 7.4): 475.32
    Polar Surface Area: 107 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 52.2±7.0 dyne/cm
    Molar Volume: 291.4±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.8E-012  (Modified Grain method)
    Subcooled liquid VP: 1.47E-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):  36.48
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.090E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -10.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8778
   Biowin2 (Non-Linear Model)     :   0.8939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2320  (months      )
   Biowin4 (Primary Survey Model) :   3.3022  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1356
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2399
 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):  1.96E-007 Pa (1.47E-009 mm Hg)
  Log Koa (Koawin est  ): 12.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.3 
       Octanol/air (Koa) model:  0.906 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.0670 E-12 cm3/molecule-sec
      Half-Life =     0.485 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.816 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    :  7.825E+005
      Log Koc:  5.893 

 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 = 1.105 (BCF = 12.72)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.948E+008  hours   (3.312E+007 days)
    Half-Life from Model Lake : 8.671E+009  hours   (3.613E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       0.00811         11.6         1000       
   Water     17              1.44e+003    1000       
   Soil      82.9            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 2.19e+003 hr

    Click to predict properties on the Chemicalize site


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