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Search term: MF = 'C_{25}H_{24}N_{4}O_{2}S'
ChemSpider 2D Image | 2-[(4-Benzyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyethyl)acetamide | C25H24N4O2S

2-[(4-Benzyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyethyl)acetamide

  • Molecular FormulaC25H24N4O2S
  • Average mass444.549 Da
  • Monoisotopic mass444.161987 Da
  • ChemSpider ID1718229

More details:

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

2-[(4-Benzyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyethyl)acetamid [German] [ACD/IUPAC Name]
2-[(4-Benzyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyethyl)acetamide [ACD/IUPAC Name]
2-[(4-Benzyl-5-phényl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phénoxyéthyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, N-(2-phenoxyethyl)-2-[[5-phenyl-4-(phenylmethyl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyethyl)acetamide
2-[(4-benzyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]-N-(2-phenoxyethyl)acetamide
690649-97-9 [RN]
AC1M59JB
AGN-PC-0KEHND
AKOS003352839
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-080/43342561 [DBID]
ZINC03002105 [DBID]

    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: 1.638
    Molar Refractivity: 130.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.43
    ACD/LogD (pH 5.5): 4.66
    ACD/BCF (pH 5.5): 2045.89
    ACD/KOC (pH 5.5): 8156.83
    ACD/LogD (pH 7.4): 4.66
    ACD/BCF (pH 7.4): 2045.97
    ACD/KOC (pH 7.4): 8157.15
    Polar Surface Area: 94 Å2
    Polarizability: 51.8±0.5 10-24cm3
    Surface Tension: 50.1±7.0 dyne/cm
    Molar Volume: 363.9±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.69E-015  (Modified Grain method)
    Subcooled liquid VP: 2.77E-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):  0.1888
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18112 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.143E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -15.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2622
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1705  (months      )
   Biowin4 (Primary Survey Model) :   3.5036  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0727
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2600
 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):  3.69E-010 Pa (2.77E-012 mm Hg)
  Log Koa (Koawin est  ): 19.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.12E+003 
       Octanol/air (Koa) model:  2.11E+007 
   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 =  62.1451 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.065 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    :  2.768E+007
      Log Koc:  7.442 

 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 = 2.845 (BCF = 699.5)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.092E+014  hours   (4.552E+012 days)
    Half-Life from Model Lake : 1.192E+015  hours   (4.966E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       3.23e-005       4.13         1000       
   Water     7.44            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  9.26            1.3e+004     0          
     Persistence Time: 3.15e+003 hr

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