ChemSpider 2D Image | Ethyl (2-{[({4-[3-(dimethylamino)propyl]-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}-1,3-thiazol-4-yl)acetate | C21H27N7O3S2

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

  • Molecular FormulaC21H27N7O3S2
  • Average mass489.614 Da
  • Monoisotopic mass489.161682 Da
  • ChemSpider ID2419210

More details:






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

(2-{[2-({4-[3-(Diméthylamino)propyl]-5-(4-pyridinyl)-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-[[4-[3-(dimethylamino)propyl]-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]acetyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl (2-{[({4-[3-(dimethylamino)propyl]-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}-1,3-thiazol-4-yl)acetate [ACD/IUPAC Name]
Ethyl-(2-{[({4-[3-(dimethylamino)propyl]-5-(4-pyridinyl)-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 02562695 [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: 1.667
Molar Refractivity: 133.0±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 2.94
ACD/LogD (pH 5.5): -0.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.10
Polar Surface Area: 169 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 55.4±7.0 dyne/cm
Molar Volume: 357.4±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  681.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.75E-016  (Modified Grain method)
    Subcooled liquid VP: 5.17E-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):  9.279
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19041 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.298E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -24.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.440
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5936
   Biowin2 (Non-Linear Model)     :   0.3877
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6594  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2005  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1587
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7014
 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):  6.89E-011 Pa (5.17E-013 mm Hg)
  Log Koa (Koawin est  ): 26.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.35E+004 
       Octanol/air (Koa) model:  6.76E+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 =  91.1481 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.408 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    :  6.888E+005
      Log Koc:  5.838 

 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 = 1.062 (BCF = 11.53)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.488E+022  hours   (3.12E+021 days)
    Half-Life from Model Lake : 8.169E+023  hours   (3.404E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       2.31e-013       2.82         1000       
   Water     16.2            4.32e+003    1000       
   Soil      83.7            8.64e+003    1000       
   Sediment  0.0999          3.89e+004    0          
     Persistence Time: 3.92e+003 hr




                    

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