ChemSpider 2D Image | 2-{[4-(2-Methoxyethyl)-5-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3-methoxyphenyl)acetamide | C20H22N4O3S

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

  • Molecular FormulaC20H22N4O3S
  • Average mass398.479 Da
  • Monoisotopic mass398.141266 Da
  • ChemSpider ID1638617

More details:

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

2-{[4-(2-Methoxyethyl)-5-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3-methoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-{[4-(2-Methoxyethyl)-5-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3-methoxyphenyl)acetamide [ACD/IUPAC Name]
2-{[4-(2-Méthoxyéthyl)-5-phényl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3-méthoxyphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[4-(2-methoxyethyl)-5-phenyl-4H-1,2,4-triazol-3-yl]thio]-N-(3-methoxyphenyl)- [ACD/Index Name]
2-[4-(2-Methoxy-ethyl)-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(3-methoxy-phenyl)-acetamide
2-{[4-(2-methoxyethyl)-5-phenyl-4H-1,2,4-triazol-3-yl]thio}-N-(3-methoxyphenyl)acetamide

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

BAS 03930612 [DBID]
MLS000096671 [DBID]
SMR000073883 [DBID]
ZINC02838696 [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: 1.620
Molar Refractivity: 111.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 231.63
ACD/KOC (pH 5.5): 1715.21
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 231.63
ACD/KOC (pH 7.4): 1715.25
Polar Surface Area: 104 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 48.0±7.0 dyne/cm
Molar Volume: 316.8±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-013  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  13.6
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.189 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.62E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.241E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -15.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6806
   Biowin2 (Non-Linear Model)     :   0.6592
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2196  (months      )
   Biowin4 (Primary Survey Model) :   3.5505  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0730
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5329
 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):  1.44E-008 Pa (1.08E-010 mm Hg)
  Log Koa (Koawin est  ): 18.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  208 
       Octanol/air (Koa) model:  6.3E+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 = 157.8240 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.813 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    :  2.606E+004
      Log Koc:  4.416 

 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 = 1.430 (BCF = 26.89)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  5.62E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.08E+014  hours   (8.665E+012 days)
    Half-Life from Model Lake : 2.269E+015  hours   (9.453E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       4.31e-007       1.63         1000       
   Water     12.1            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  0.179           1.3e+004     0          
     Persistence Time: 2.56e+003 hr

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