Found 3154 results

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

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

  • Molecular FormulaC25H24N4O2S
  • Average mass444.549 Da
  • Monoisotopic mass444.161987 Da
  • ChemSpider ID4185906

More details:

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

Acetamide, N-(2,3-dimethylphenyl)-2-[[5-(hydroxyphenylmethyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
N-(2,3-Dimethylphenyl)-2-({5-[hydroxy(phenyl)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamid [German] [ACD/IUPAC Name]
N-(2,3-Dimethylphenyl)-2-({5-[hydroxy(phenyl)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide [ACD/IUPAC Name]
N-(2,3-Diméthylphényl)-2-({5-[hydroxy(phényl)méthyl]-4-phényl-4H-1,2,4-triazol-3-yl}sulfanyl)acétamide [French] [ACD/IUPAC Name]
309731-81-5 [RN]
MFCD01896097
N-(2,3-dimethylphenyl)-2-({5-[hydroxy(phenyl)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}thio)acetamide
N-(2,3-DIMETHYLPHENYL)-2-[[5-[HYDROXY(PHENYL)METHYL]-4-PHENYL-1,2,4-TRIAZOL-3-YL]SULFANYL]ACETAMIDE
N-(2,3-dimethylphenyl)-2-[5-(hydroxyphenylmethyl)-4-phenyl(1,2,4-triazol-3-ylthio)]acetamide

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

A2240/0094305 [DBID]
EU-0083823 [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: 1.657
    Molar Refractivity: 129.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.95
    ACD/LogD (pH 5.5): 4.34
    ACD/BCF (pH 5.5): 1166.96
    ACD/KOC (pH 5.5): 5457.46
    ACD/LogD (pH 7.4): 4.34
    ACD/BCF (pH 7.4): 1166.96
    ACD/KOC (pH 7.4): 5457.42
    Polar Surface Area: 105 Å2
    Polarizability: 51.5±0.5 10-24cm3
    Surface Tension: 50.3±7.0 dyne/cm
    Molar Volume: 352.9±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-018  (Modified Grain method)
    Subcooled liquid VP: 1.03E-015 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):  1.208
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6352 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.38E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.520E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -20.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.318
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2703
   Biowin2 (Non-Linear Model)     :   0.9948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2168  (months      )
   Biowin4 (Primary Survey Model) :   3.4140  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0932
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0877
 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):  1.37E-013 Pa (1.03E-015 mm Hg)
  Log Koa (Koawin est  ): 24.318
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E+007 
       Octanol/air (Koa) model:  5.11E+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 =  60.5148 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.121 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    :  6.02E+005
      Log Koc:  5.780 

 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 = 1.468 (BCF = 29.38)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  5.38E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.295E+019  hours   (9.561E+017 days)
    Half-Life from Model Lake : 2.503E+020  hours   (1.043E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       4.74e-007       4.24         1000       
   Water     8.94            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.15            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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