ChemSpider 2D Image | N-(2-Chlorophenyl)-2-({5-[(4-ethylphenoxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide | C20H21ClN4O2S

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

  • Molecular FormulaC20H21ClN4O2S
  • Average mass416.924 Da
  • Monoisotopic mass416.107361 Da
  • ChemSpider ID879394

More details:

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

Acetamide, N-(2-chlorophenyl)-2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
N-(2-Chlorophenyl)-2-({5-[(4-ethylphenoxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide [ACD/IUPAC Name]
N-(2-Chlorophényl)-2-({5-[(4-éthylphénoxy)méthyl]-4-méthyl-4H-1,2,4-triazol-3-yl}sulfanyl)acétamide [French] [ACD/IUPAC Name]
N-(2-Chlorphenyl)-2-({5-[(4-ethylphenoxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamid [German] [ACD/IUPAC Name]
483331-30-2 [RN]
AC1LKISS
AGN-PC-0JZGHH
AKOS000659786
FBGDGKGANADFRZ-UHFFFAOYSA-N
MCULE-2859914199
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-648/42151758 [DBID]
BAS 03069222 [DBID]
ZINC00682086 [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: 1.635
    Molar Refractivity: 114.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.49
    ACD/LogD (pH 5.5): 4.51
    ACD/BCF (pH 5.5): 1566.06
    ACD/KOC (pH 5.5): 6736.54
    ACD/LogD (pH 7.4): 4.51
    ACD/BCF (pH 7.4): 1566.07
    ACD/KOC (pH 7.4): 6736.59
    Polar Surface Area: 94 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 48.5±7.0 dyne/cm
    Molar Volume: 319.7±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.55E-013  (Modified Grain method)
    Subcooled liquid VP: 1.68E-010 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):  0.7525
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3864 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.046E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -13.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7634
   Biowin2 (Non-Linear Model)     :   0.6433
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8840  (months      )
   Biowin4 (Primary Survey Model) :   3.2949  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1956
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9818
 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):  2.24E-008 Pa (1.68E-010 mm Hg)
  Log Koa (Koawin est  ): 17.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  134 
       Octanol/air (Koa) model:  1.83E+005 
   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 =  42.3226 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.033 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    :  4.015E+005
      Log Koc:  5.604 

 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 = 2.460 (BCF = 288.1)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.895E+012  hours   (1.206E+011 days)
    Half-Life from Model Lake : 3.158E+013  hours   (1.316E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       1.73e-005       6.06         1000       
   Water     8.36            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  3.2             1.3e+004     0          
     Persistence Time: 2.95e+003 hr

    Click to predict properties on the Chemicalize site


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