ChemSpider 2D Image | 2-[4-(8-Ethyl-9-methylthieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-1-piperazinyl]-N-(2-furylmethyl)acetamide | C21H25N7O2S

2-[4-(8-Ethyl-9-methylthieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-1-piperazinyl]-N-(2-furylmethyl)acetamide

  • Molecular FormulaC21H25N7O2S
  • Average mass439.534 Da
  • Monoisotopic mass439.179047 Da
  • ChemSpider ID17487103

More details:

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

1-Piperazineacetamide, 4-(8-ethyl-9-methylthieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-N-(2-furanylmethyl)- [ACD/Index Name]
2-[4-(8-Ethyl-9-methylthieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-1-piperazinyl]-N-(2-furylmethyl)acetamid [German] [ACD/IUPAC Name]
2-[4-(8-Ethyl-9-methylthieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-1-piperazinyl]-N-(2-furylmethyl)acetamide [ACD/IUPAC Name]
2-[4-(8-Éthyl-9-méthylthiéno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-1-pipérazinyl]-N-(2-furylméthyl)acétamide [French] [ACD/IUPAC Name]
2-[4-(8-Ethyl-9-methylthieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)piperazin-1-yl]-N-(2-furylmethyl)acetamide
2-(4-(8-ethyl-9-methylthieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)piperazin-1-yl)-N-(furan-2-ylmethyl)acetamide
2-[4-(8-ethyl-9-methylthieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)piperazin-1-yl]-N-(furan-2-ylmethyl)acetamide
929863-06-9 [RN]
AGN-PC-00Z1RD
AKOS005556740
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    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: 1.749
    Molar Refractivity: 120.3±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.27
    ACD/LogD (pH 5.5): 2.34
    ACD/BCF (pH 5.5): 34.98
    ACD/KOC (pH 5.5): 433.73
    ACD/LogD (pH 7.4): 2.38
    ACD/BCF (pH 7.4): 37.73
    ACD/KOC (pH 7.4): 467.81
    Polar Surface Area: 120 Å2
    Polarizability: 47.7±0.5 10-24cm3
    Surface Tension: 62.7±7.0 dyne/cm
    Molar Volume: 295.6±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.84E-015  (Modified Grain method)
    Subcooled liquid VP: 4.59E-012 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):  0.3256
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8537.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.215E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -15.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4473
   Biowin2 (Non-Linear Model)     :   0.0212
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5143  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7060  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5468
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2978
 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):  6.12E-010 Pa (4.59E-012 mm Hg)
  Log Koa (Koawin est  ): 18.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.9E+003 
       Octanol/air (Koa) model:  2.41E+006 
   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 = 426.4538 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.058 Min
   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    :  1.411E+006
      Log Koc:  6.150 

 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 = 1.659 (BCF = 45.62)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.292E+014  hours   (1.788E+013 days)
    Half-Life from Model Lake : 4.682E+015  hours   (1.951E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       2.28e-006       0.602        1000       
   Water     6.48            4.32e+003    1000       
   Soil      93.3            8.64e+003    1000       
   Sediment  0.213           3.89e+004    0          
     Persistence Time: 6.66e+003 hr

    Click to predict properties on the Chemicalize site


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