ChemSpider 2D Image | N-(4-Acetamidophenyl)-2-[(4-benzyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide | C25H23N5O2S

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

  • Molecular FormulaC25H23N5O2S
  • Average mass457.547 Da
  • Monoisotopic mass457.157257 Da
  • ChemSpider ID1112358

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

Acetamide, N-[4-(acetylamino)phenyl]-2-[[5-phenyl-4-(phenylmethyl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
N-(4-Acetamidophenyl)-2-[(4-benzyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-(4-Acetamidophenyl)-2-[(4-benzyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(4-Acétamidophényl)-2-[(4-benzyl-5-phényl-4H-1,2,4-triazol-3-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
N-[4-(acetylamino)phenyl]-2-[(4-benzyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
2-[(4-benzyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-acetamidophenyl)acetamide
298687-99-7 [RN]
MFCD01899722
N-(4-ACETAMIDOPHENYL)-2-[(4-BENZYL-5-PHENYL-1,2,4-TRIAZOL-3-YL)SULFANYL]ACETAMIDE
N-[4-(acetylamino)phenyl]-2-[(4-benzyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01158302 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.665
    Molar Refractivity: 133.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 3.59
    ACD/BCF (pH 5.5): 316.20
    ACD/KOC (pH 5.5): 2143.22
    ACD/LogD (pH 7.4): 3.59
    ACD/BCF (pH 7.4): 316.24
    ACD/KOC (pH 7.4): 2143.49
    Polar Surface Area: 114 Å2
    Polarizability: 52.8±0.5 10-24cm3
    Surface Tension: 53.0±7.0 dyne/cm
    Molar Volume: 358.4±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  738.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  323.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.55E-018  (Modified Grain method)
    Subcooled liquid VP: 1.55E-014 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):  0.7993
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.099257 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.96E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.934E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -16.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.206
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2062
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1236  (months      )
   Biowin4 (Primary Survey Model) :   3.6082  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2866
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2602
 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):  2.07E-012 Pa (1.55E-014 mm Hg)
  Log Koa (Koawin est  ): 20.206
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E+006 
       Octanol/air (Koa) model:  3.94E+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 =  21.3276 E-12 cm3/molecule-sec
      Half-Life =     0.502 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.018 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    :  5.946E+006
      Log Koc:  6.774 

 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 = 2.206 (BCF = 160.6)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  8.96E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.398E+015  hours   (5.824E+013 days)
    Half-Life from Model Lake : 1.525E+016  hours   (6.353E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       0.000642        12           1000       
   Water     8.8             1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.49            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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