ChemSpider 2D Image | 2-{[4-Amino-5-(2-furyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-isopropylphenyl)acetamide | C17H19N5O2S

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

  • Molecular FormulaC17H19N5O2S
  • Average mass357.430 Da
  • Monoisotopic mass357.125946 Da
  • ChemSpider ID2524124

More details:

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

2-{[4-Amino-5-(2-furyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-isopropylphenyl)acetamid [German] [ACD/IUPAC Name]
2-{[4-Amino-5-(2-furyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-isopropylphenyl)acetamide [ACD/IUPAC Name]
2-{[4-Amino-5-(2-furyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-isopropylphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[4-amino-5-(2-furanyl)-4H-1,2,4-triazol-3-yl]thio]-N-[2-(1-methylethyl)phenyl]- [ACD/Index Name]
2-(4-amino-5-(2-furyl)(1,2,4-triazol-3-ylthio))-N-[2-(methylethyl)phenyl]acetamide
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
2-{[4-amino-5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[2-(propan-2-yl)phenyl]acetamide
761403-36-5 [RN]

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

ZINC04538626 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.681
    Molar Refractivity: 98.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.49
    ACD/LogD (pH 5.5): 2.56
    ACD/BCF (pH 5.5): 51.64
    ACD/KOC (pH 5.5): 585.79
    ACD/LogD (pH 7.4): 2.56
    ACD/BCF (pH 7.4): 51.64
    ACD/KOC (pH 7.4): 585.84
    Polar Surface Area: 124 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 55.3±7.0 dyne/cm
    Molar Volume: 258.9±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-012  (Modified Grain method)
    Subcooled liquid VP: 3.63E-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):  176.4
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  119.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.55E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.786E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -16.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8422
   Biowin2 (Non-Linear Model)     :   0.7688
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2802  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4689  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1266
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6143
 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):  4.84E-008 Pa (3.63E-010 mm Hg)
  Log Koa (Koawin est  ): 18.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  62 
       Octanol/air (Koa) model:  4.58E+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 =  93.1384 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.378 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.799E+005
      Log Koc:  5.447 

 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 = 0.653 (BCF = 4.498)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  7.55E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.466E+015  hours   (6.109E+013 days)
    Half-Life from Model Lake : 1.599E+016  hours   (6.664E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       3.21e-008       2.76         1000       
   Water     27.7            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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