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Search term: MF = 'C_{22}H_{26}N_{6}OS'
ChemSpider 2D Image | 2-{[4-Allyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[4-(diethylamino)phenyl]acetamide | C22H26N6OS

2-{[4-Allyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[4-(diethylamino)phenyl]acetamide

  • Molecular FormulaC22H26N6OS
  • Average mass422.546 Da
  • Monoisotopic mass422.188873 Da
  • ChemSpider ID1515007

More details:

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

2-{[4-Allyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[4-(diethylamino)phenyl]acetamid [German] [ACD/IUPAC Name]
2-{[4-Allyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[4-(diethylamino)phenyl]acetamide [ACD/IUPAC Name]
2-{[4-Allyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[4-(diéthylamino)phényl]acétamide [French] [ACD/IUPAC Name]
2-{[4-Allyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[4-(diethylamino)phenyl]acetamide
Acetamide, N-[4-(diethylamino)phenyl]-2-[[4-(2-propen-1-yl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
N-[4-(diethylamino)phenyl]-2-(4-prop-2-enyl-5-(4-pyridyl)(1,2,4-triazol-3-ylthio))acetamide
N-[4-(diethylamino)phenyl]-2-{[4-(prop-2-en-1-yl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.629
Molar Refractivity: 124.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 5.05
ACD/KOC (pH 5.5): 36.35
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 147.33
ACD/KOC (pH 7.4): 1059.53
Polar Surface Area: 101 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 47.3±7.0 dyne/cm
Molar Volume: 350.6±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-014  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  1.321
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.971 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.928E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -16.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3967
   Biowin2 (Non-Linear Model)     :   0.0153
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7422  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1368  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2539
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2048
 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):  2.91E-009 Pa (2.18E-011 mm Hg)
  Log Koa (Koawin est  ): 20.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E+003 
       Octanol/air (Koa) model:  1.23E+008 
   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 = 127.8131 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.004 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  3.797E+006
      Log Koc:  6.579 

 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 = 2.208 (BCF = 161.3)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.094E+015  hours   (1.706E+014 days)
    Half-Life from Model Lake : 4.466E+016  hours   (1.861E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       3.87e-008       1.85         1000       
   Water     4.31            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  1.02            3.89e+004    0          
     Persistence Time: 7.92e+003 hr

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