ChemSpider 2D Image | N-[2-(1H-Indol-3-yl)ethyl]-4-[4-(3-methylbutyl)-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl]butanamide | C26H30N6O2S

N-[2-(1H-Indol-3-yl)ethyl]-4-[4-(3-methylbutyl)-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl]butanamide

  • Molecular FormulaC26H30N6O2S
  • Average mass490.620 Da
  • Monoisotopic mass490.215088 Da
  • ChemSpider ID20356176

More details:

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

N-[2-(1H-Indol-3-yl)ethyl]-4-[4-(3-methylbutyl)-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl]butanamid [German] [ACD/IUPAC Name]
N-[2-(1H-Indol-3-yl)ethyl]-4-[4-(3-methylbutyl)-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl]butanamide [ACD/IUPAC Name]
N-[2-(1H-Indol-3-yl)éthyl]-4-[4-(3-méthylbutyl)-5-oxo-4,5-dihydrothiéno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl]butanamide [French] [ACD/IUPAC Name]
Thieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidine-1-butanamide, 4,5-dihydro-N-[2-(1H-indol-3-yl)ethyl]-4-(3-methylbutyl)-5-oxo- [ACD/Index Name]
N-[2-(1H-Indol-3-yl)-ethyl]-4-[4-(3-methyl-butyl)-5-oxo-4,5-dihydro-6-thia-2,3,4,8b-tetraaza-as-indacen-1-yl]-butyramide

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: 1.709
Molar Refractivity: 138.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 413.91
ACD/KOC (pH 5.5): 2597.23
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 414.82
ACD/KOC (pH 7.4): 2602.92
Polar Surface Area: 124 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 56.9±7.0 dyne/cm
Molar Volume: 355.8±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) =  5.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  756.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  332.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-018  (Modified Grain method)
    Subcooled liquid VP: 5.1E-015 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):  0.0009093
       log Kow used: 5.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12136 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.193E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.67  (KowWin est)
  Log Kaw used:  -18.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0436
   Biowin2 (Non-Linear Model)     :   0.9295
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8568  (months      )
   Biowin4 (Primary Survey Model) :   3.4137  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3509
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4063
 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):  6.8E-013 Pa (5.1E-015 mm Hg)
  Log Koa (Koawin est  ): 24.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.41E+006 
       Octanol/air (Koa) model:  7.85E+011 
   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 = 241.8860 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.531 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    :  4.356E+006
      Log Koc:  6.639 

 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 = 2.670 (BCF = 467.3)
       log Kow used: 5.67 (estimated)

 Volatilization from Water:
    Henry LC:  3.58E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.622E+017  hours   (1.509E+016 days)
    Half-Life from Model Lake : 3.952E+018  hours   (1.647E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              90.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.33  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       5.17e-006       1.06         1000       
   Water     3.39            1.44e+003    1000       
   Soil      56.9            2.88e+003    1000       
   Sediment  39.7            1.3e+004     0          
     Persistence Time: 4.62e+003 hr

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