ChemSpider 2D Image | 2-{[4-Ethyl-5-(4-morpholinylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-isopropylphenyl)acetamide | C20H29N5O2S

2-{[4-Ethyl-5-(4-morpholinylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-isopropylphenyl)acetamide

  • Molecular FormulaC20H29N5O2S
  • Average mass403.542 Da
  • Monoisotopic mass403.204193 Da
  • ChemSpider ID11685320

More details:

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

2-{[4-Ethyl-5-(4-morpholinylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-isopropylphenyl)acetamid [German] [ACD/IUPAC Name]
2-{[4-Ethyl-5-(4-morpholinylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-isopropylphenyl)acetamide [ACD/IUPAC Name]
2-{[4-Éthyl-5-(4-morpholinylméthyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-isopropylphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[4-ethyl-5-(4-morpholinylmethyl)-4H-1,2,4-triazol-3-yl]thio]-N-[2-(1-methylethyl)phenyl]- [ACD/Index Name]
2-(4-Ethyl-5-morpholin-4-ylmethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2-isopropyl-phenyl)-acetamide
2-{[4-ethyl-5-(4-morpholinylmethyl)-4H-1,2,4-triazol-3-yl]thio}-N-(2-isopropylphenyl)acetamide
2-{[4-ethyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[2-(propan-2-yl)phenyl]acetamide

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: 1.628
Molar Refractivity: 113.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 60.44
ACD/KOC (pH 5.5): 632.46
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 68.49
ACD/KOC (pH 7.4): 716.71
Polar Surface Area: 98 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 47.7±7.0 dyne/cm
Molar Volume: 320.3±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-012  (Modified Grain method)
    Subcooled liquid VP: 4.24E-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):  127.9
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2248.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.71E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.099E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -16.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2676
   Biowin2 (Non-Linear Model)     :   0.0060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9149  (months      )
   Biowin4 (Primary Survey Model) :   3.1047  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2987
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2011
 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):  5.65E-008 Pa (4.24E-010 mm Hg)
  Log Koa (Koawin est  ): 18.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  53.1 
       Octanol/air (Koa) model:  3.03E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.3866 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.740 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    :  4.158E+004
      Log Koc:  4.619 

 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 = 0.524 (BCF = 3.341)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  7.71E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.525E+015  hours   (6.356E+013 days)
    Half-Life from Model Lake : 1.664E+016  hours   (6.934E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       2.35e-008       1.48         1000       
   Water     32.6            1.44e+003    1000       
   Soil      67.3            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.55e+003 hr

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