ChemSpider 2D Image | N-(4-Acetamidophenyl)-2-{[5-(2-hydroxypropyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide | C21H23N5O3S

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

  • Molecular FormulaC21H23N5O3S
  • Average mass425.504 Da
  • Monoisotopic mass425.152161 Da
  • ChemSpider ID2217857

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

Acetamide, N-[4-(acetylamino)phenyl]-2-[[5-(2-hydroxypropyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
N-(4-Acetamidophenyl)-2-{[5-(2-hydroxypropyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-(4-Acetamidophenyl)-2-{[5-(2-hydroxypropyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N-(4-Acétamidophényl)-2-{[5-(2-hydroxypropyl)-4-phényl-4H-1,2,4-triazol-3-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
909361-74-6 [RN]
AC1MH197
AGN-PC-05ZTYM
AKOS003392720
ATTVNSZHPCHADY-UHFFFAOYSA-N
CHEMBL1312238
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-080/41820968 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.660
Molar Refractivity: 117.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 11.49
ACD/KOC (pH 5.5): 199.75
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 11.49
ACD/KOC (pH 7.4): 199.78
Polar Surface Area: 134 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 54.1±7.0 dyne/cm
Molar Volume: 319.1±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  703.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.12E-020  (Modified Grain method)
    Subcooled liquid VP: 7.47E-017 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):  109.1
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  207.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.627E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -22.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3068
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2576  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7105  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1215
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2284
 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):  9.96E-015 Pa (7.47E-017 mm Hg)
  Log Koa (Koawin est  ): 23.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.01E+008 
       Octanol/air (Koa) model:  1.11E+011 
   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 =  25.3564 E-12 cm3/molecule-sec
      Half-Life =     0.422 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.062 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    :  2.351E+004
      Log Koc:  4.371 

 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 = -0.187 (BCF = 0.6495)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.901E+020  hours   (2.876E+019 days)
    Half-Life from Model Lake : 7.529E+021  hours   (3.137E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       5.66e-007       10.1         1000       
   Water     32.7            900          1000       
   Soil      67.2            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.19e+003 hr




                    

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