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Search term: MF = 'C_{21}H_{22}N_{6}O_{2}S'
ChemSpider 2D Image | N-[2-(6-Methoxy-1H-indol-3-yl)ethyl]-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]propanamide | C21H22N6O2S

N-[2-(6-Methoxy-1H-indol-3-yl)ethyl]-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]propanamide

  • Molecular FormulaC21H22N6O2S
  • Average mass422.503 Da
  • Monoisotopic mass422.152496 Da
  • ChemSpider ID4055687

More details:

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

N-[2-(6-Methoxy-1H-indol-3-yl)ethyl]-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]propanamid [German] [ACD/IUPAC Name]
N-[2-(6-Methoxy-1H-indol-3-yl)ethyl]-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]propanamide [ACD/IUPAC Name]
N-[2-(6-Méthoxy-1H-indol-3-yl)éthyl]-2-[(1-phényl-1H-tétrazol-5-yl)sulfanyl]propanamide [French] [ACD/IUPAC Name]
Propanamide, N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-[(1-phenyl-1H-tetrazol-5-yl)thio]- [ACD/Index Name]
902334-02-5 [RN]
N-[2-(6-Methoxy-1H-indol-3-yl)-ethyl]-2-(1-phenyl-1H-tetrazol-5-ylsulfanyl)-propionamide
N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.695
    Molar Refractivity: 118.0±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.61
    ACD/LogD (pH 5.5): 3.10
    ACD/BCF (pH 5.5): 134.05
    ACD/KOC (pH 5.5): 1159.60
    ACD/LogD (pH 7.4): 3.10
    ACD/BCF (pH 7.4): 134.05
    ACD/KOC (pH 7.4): 1159.60
    Polar Surface Area: 123 Å2
    Polarizability: 46.8±0.5 10-24cm3
    Surface Tension: 55.4±7.0 dyne/cm
    Molar Volume: 307.3±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-015  (Modified Grain method)
    Subcooled liquid VP: 2.51E-012 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):  14.59
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.458 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.246E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -20.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0712
   Biowin2 (Non-Linear Model)     :   0.9869
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1003  (months      )
   Biowin4 (Primary Survey Model) :   3.4571  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2051
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6153
 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):  3.35E-010 Pa (2.51E-012 mm Hg)
  Log Koa (Koawin est  ): 23.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.96E+003 
       Octanol/air (Koa) model:  7.13E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 228.1000 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.563 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.85E+006
      Log Koc:  6.836 

 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 = 1.267 (BCF = 18.51)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.025E+019  hours   (1.677E+018 days)
    Half-Life from Model Lake : 4.391E+020  hours   (1.83E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       1.24e-010       1.13         1000       
   Water     14.1            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  0.133           1.3e+004     0          
     Persistence Time: 2.41e+003 hr

    Click to predict properties on the Chemicalize site


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