ChemSpider 2D Image | 2-({4-(3-Methoxypropyl)-5-[4-(2-methyl-2-propanyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide | C18H26N4O2S

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

  • Molecular FormulaC18H26N4O2S
  • Average mass362.490 Da
  • Monoisotopic mass362.177643 Da
  • ChemSpider ID1375528

More details:

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

2-({4-(3-Methoxypropyl)-5-[4-(2-methyl-2-propanyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamid [German] [ACD/IUPAC Name]
2-({4-(3-Methoxypropyl)-5-[4-(2-methyl-2-propanyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide [ACD/IUPAC Name]
2-({4-(3-Méthoxypropyl)-5-[4-(2-méthyl-2-propanyl)phényl]-4H-1,2,4-triazol-3-yl}sulfanyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[5-[4-(1,1-dimethylethyl)phenyl]-4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
2-[[5-(4-tert-butylphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
2-{[5-(4-tert-butylphenyl)-4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
483325-33-3 [RN]
SVVLTFRWXPJZSM-UHFFFAOYSA-N

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

AG-690/40756418 [DBID]
ZINC02074564 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 567.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.2±3.0 kJ/mol
    Flash Point: 297.1±32.9 °C
    Index of Refraction: 1.591
    Molar Refractivity: 102.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.47
    ACD/LogD (pH 5.5): 3.42
    ACD/BCF (pH 5.5): 233.55
    ACD/KOC (pH 5.5): 1725.36
    ACD/LogD (pH 7.4): 3.42
    ACD/BCF (pH 7.4): 233.57
    ACD/KOC (pH 7.4): 1725.49
    Polar Surface Area: 108 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 44.2±7.0 dyne/cm
    Molar Volume: 302.5±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-011  (Modified Grain method)
    Subcooled liquid VP: 3.35E-009 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):  20.18
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  280.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.90E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.034E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -13.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2538
   Biowin2 (Non-Linear Model)     :   0.0100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1231  (months      )
   Biowin4 (Primary Survey Model) :   3.3670  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0616
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9193
 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):  4.47E-007 Pa (3.35E-009 mm Hg)
  Log Koa (Koawin est  ): 16.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.72 
       Octanol/air (Koa) model:  6.73E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.1365 E-12 cm3/molecule-sec
      Half-Life =     0.426 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.106 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.844E+004
      Log Koc:  4.835 

 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 = 1.474 (BCF = 29.8)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  5.9E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.889E+012  hours   (7.872E+010 days)
    Half-Life from Model Lake : 2.061E+013  hours   (8.588E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       1.25e-006       10.2         1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.194           1.3e+004     0          
     Persistence Time: 2.59e+003 hr

    Click to predict properties on the Chemicalize site


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