Found 1229 results

Search term: MF = 'C_{21}H_{22}N_{6}O_{2}S'
ChemSpider 2D Image | N-(5-Methyl-1,2-oxazol-3-yl)-2-({4-(4-methylphenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide | C21H22N6O2S

N-(5-Methyl-1,2-oxazol-3-yl)-2-({4-(4-methylphenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide

  • Molecular FormulaC21H22N6O2S
  • Average mass422.503 Da
  • Monoisotopic mass422.152496 Da
  • ChemSpider ID2495380

More details:

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

Acetamide, N-(5-methyl-3-isoxazolyl)-2-[[4-(4-methylphenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
N-(5-Methyl-1,2-oxazol-3-yl)-2-({4-(4-methylphenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamid [German] [ACD/IUPAC Name]
N-(5-Methyl-1,2-oxazol-3-yl)-2-({4-(4-methylphenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide [ACD/IUPAC Name]
N-(5-Méthyl-1,2-oxazol-3-yl)-2-({4-(4-méthylphényl)-5-[(1-méthyl-1H-pyrrol-2-yl)méthyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acétamide [French] [ACD/IUPAC Name]
2-((5-((1-methyl-1H-pyrrol-2-yl)methyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)-N-(5-methylisoxazol-3-yl)acetamide
847392-79-4 [RN]
N-(5-methyl-1,2-oxazol-3-yl)-2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide
N-(5-methyl-1,2-oxazol-3-yl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
N-(5-methylisoxazol-3-yl)-2-({4-(4-methylphenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}thio)acetamide
ZINC04034819

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

MLS000092953 [DBID]
SMR000028589 [DBID]

    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: 1.685
    Molar Refractivity: 118.8±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.42
    ACD/LogD (pH 5.5): 3.70
    ACD/BCF (pH 5.5): 384.57
    ACD/KOC (pH 5.5): 2465.56
    ACD/LogD (pH 7.4): 3.70
    ACD/BCF (pH 7.4): 384.54
    ACD/KOC (pH 7.4): 2465.40
    Polar Surface Area: 116 Å2
    Polarizability: 47.1±0.5 10-24cm3
    Surface Tension: 53.5±7.0 dyne/cm
    Molar Volume: 312.5±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-014  (Modified Grain method)
    Subcooled liquid VP: 1.88E-011 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):  2.682
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5106 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.57E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.918E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -19.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.063
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9206
   Biowin2 (Non-Linear Model)     :   0.8072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9867  (months      )
   Biowin4 (Primary Survey Model) :   3.2380  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2754
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4141
 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):  2.51E-009 Pa (1.88E-011 mm Hg)
  Log Koa (Koawin est  ): 23.063
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E+003 
       Octanol/air (Koa) model:  2.84E+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 = 206.8059 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  5.5E+006
      Log Koc:  6.740 

 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 = 1.931 (BCF = 85.22)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.57E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.161E+018  hours   (9.003E+016 days)
    Half-Life from Model Lake : 2.357E+019  hours   (9.821E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       2.41e-010       1.24         1000       
   Water     9.36            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.658           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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