ChemSpider 2D Image | Ethyl {2-[({[5-(4-pyridinyl)-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]-1,3-thiazol-4-yl}acetate | C21H24N6O4S2

Ethyl {2-[({[5-(4-pyridinyl)-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]-1,3-thiazol-4-yl}acetate

  • Molecular FormulaC21H24N6O4S2
  • Average mass488.583 Da
  • Monoisotopic mass488.130035 Da
  • ChemSpider ID2419751

More details:

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

{2-[(2-{[5-(4-Pyridinyl)-4-(tétrahydro-2-furanylméthyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétyl)amino]-1,3-thiazol-4-yl}acétate d'éthyle [French] [ACD/IUPAC Name]
4-Thiazoleacetic acid, 2-[[2-[[5-(4-pyridinyl)-4-[(tetrahydro-2-furanyl)methyl]-4H-1,2,4-triazol-3-yl]thio]acetyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl {2-[({[5-(4-pyridinyl)-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]-1,3-thiazol-4-yl}acetate [ACD/IUPAC Name]
Ethyl-{2-[({[5-(4-pyridinyl)-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]-1,3-thiazol-4-yl}acetat [German] [ACD/IUPAC Name]

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

ASN 02869068 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.716
Molar Refractivity: 128.3±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 2.57
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 35.91
ACD/KOC (pH 5.5): 449.44
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 15.48
ACD/KOC (pH 7.4): 193.76
Polar Surface Area: 175 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 63.2±7.0 dyne/cm
Molar Volume: 326.3±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  689.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-016  (Modified Grain method)
    Subcooled liquid VP: 3.25E-013 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):  4.889
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6089.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.537E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -23.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4520
   Biowin2 (Non-Linear Model)     :   0.1613
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9078  (months      )
   Biowin4 (Primary Survey Model) :   3.4802  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0974
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0973
 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):  4.33E-011 Pa (3.25E-013 mm Hg)
  Log Koa (Koawin est  ): 26.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.92E+004 
       Octanol/air (Koa) model:  8.28E+013 
   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 =  29.9425 E-12 cm3/molecule-sec
      Half-Life =     0.357 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.287 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    :  1.078E+005
      Log Koc:  5.032 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.026E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.599  days   
  Kb Half-Life at pH 7:       1.084  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.319 (BCF = 20.83)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.285E+022  hours   (1.786E+021 days)
    Half-Life from Model Lake : 4.675E+023  hours   (1.948E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       1.04e-012       8.57         1000       
   Water     13.4            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  0.145           1.3e+004     0          
     Persistence Time: 2.46e+003 hr

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