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Search term: MF = 'C_{17}H_{24}N_{4}OS'
ChemSpider 2D Image | 2-[(4-Ethyl-5-isopropyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide | C17H24N4OS

2-[(4-Ethyl-5-isopropyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide

  • Molecular FormulaC17H24N4OS
  • Average mass332.464 Da
  • Monoisotopic mass332.167084 Da
  • ChemSpider ID2463649

More details:

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

2-[(4-Ethyl-5-isopropyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamid [German] [ACD/IUPAC Name]
2-[(4-Ethyl-5-isopropyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide [ACD/IUPAC Name]
2-[(4-Éthyl-5-isopropyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phényléthyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[4-ethyl-5-(1-methylethyl)-4H-1,2,4-triazol-3-yl]thio]-N-(2-phenylethyl)- [ACD/Index Name]
2-(4-Ethyl-5-isopropyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-phenethyl-acetamide

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

ASN 05657491 [DBID]
ZINC04879152 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.601
Molar Refractivity: 97.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 131.88
ACD/KOC (pH 5.5): 1145.98
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 131.92
ACD/KOC (pH 7.4): 1146.38
Polar Surface Area: 85 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 43.4±7.0 dyne/cm
Molar Volume: 283.4±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-010  (Modified Grain method)
    Subcooled liquid VP: 2.88E-008 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):  7.408
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.861 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.77E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.742E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -11.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0368
   Biowin2 (Non-Linear Model)     :   0.9808
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2826  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4413  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0252
   Biowin6 (MITI Non-Linear Model):   0.0163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3547
 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):  3.84E-006 Pa (2.88E-008 mm Hg)
  Log Koa (Koawin est  ): 14.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.781 
       Octanol/air (Koa) model:  243 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.1438 E-12 cm3/molecule-sec
      Half-Life =     0.425 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.105 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.955E+005
      Log Koc:  5.597 

 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 = 2.030 (BCF = 107.1)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  8.77E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.217E+010  hours   (5.072E+008 days)
    Half-Life from Model Lake : 1.328E+011  hours   (5.533E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       2.85e-005       10.2         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.94            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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