ChemSpider 2D Image | 2-({4-Allyl-5-[hydroxy(phenyl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide | C26H28N6O2S

2-({4-Allyl-5-[hydroxy(phenyl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

  • Molecular FormulaC26H28N6O2S
  • Average mass488.604 Da
  • Monoisotopic mass488.199432 Da
  • ChemSpider ID2234262

More details:

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

2-({4-Allyl-5-[hydroxy(phenyl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamid [German] [ACD/IUPAC Name]
2-({4-Allyl-5-[hydroxy(phenyl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide [ACD/IUPAC Name]
2-({4-Allyl-5-[hydroxy(phényl)méthyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(1-benzyl-3,5-diméthyl-1H-pyrazol-4-yl)acétamide [French] [ACD/IUPAC Name]
Acetamide, N-[3,5-dimethyl-1-(phenylmethyl)-1H-pyrazol-4-yl]-2-[[5-(hydroxyphenylmethyl)-4-(2-propen-1-yl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
2-({4-allyl-5-[hydroxy(phenyl)methyl]-4H-1,2,4-triazol-3-yl}thio)-N-(1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide
908228-87-5 [RN]
AC1MGILG
acetamide, N-[3,5-dimethyl-1-(phenylmethyl)-1H-pyrazol-4-yl]-2-[[5-(hydroxyphenylmethyl)-4-(2-propenyl)-4H-1,2,4-triazol-3-yl]thio]-
AGN-PC-0JZ2XZ
CHEMBL1525628
More...

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

AO-080/42576167 [DBID]
MLS000049855 [DBID]
SMR000078010 [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: 1.658
    Molar Refractivity: 141.3±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.64
    ACD/LogD (pH 5.5): 3.68
    ACD/BCF (pH 5.5): 370.81
    ACD/KOC (pH 5.5): 2400.97
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 371.44
    ACD/KOC (pH 7.4): 2405.03
    Polar Surface Area: 123 Å2
    Polarizability: 56.0±0.5 10-24cm3
    Surface Tension: 51.0±7.0 dyne/cm
    Molar Volume: 383.5±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  702.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.42E-020  (Modified Grain method)
    Subcooled liquid VP: 7.84E-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):  0.2312
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4985 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.90E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.507E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -19.698  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2493
   Biowin2 (Non-Linear Model)     :   0.9904
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1195  (months      )
   Biowin4 (Primary Survey Model) :   3.3504  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2367
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0033
 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):  1.05E-014 Pa (7.84E-017 mm Hg)
  Log Koa (Koawin est  ): 23.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87E+008 
       Octanol/air (Koa) model:  1.81E+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 =  86.4049 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.485 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    :  3.767E+005
      Log Koc:  5.576 

 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 = 1.863 (BCF = 72.99)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  4.9E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.641E+018  hours   (1.1E+017 days)
    Half-Life from Model Lake : 2.881E+019  hours   (1.201E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       6.05e-005       2.63         1000       
   Water     8.26            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  3.74            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement