ChemSpider 2D Image | 4-{4-[2-(2,5-Dimethyl-1H-pyrrol-1-yl)ethyl]-1-piperazinyl}-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide | C21H32N6O2S

4-{4-[2-(2,5-Dimethyl-1H-pyrrol-1-yl)ethyl]-1-piperazinyl}-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide

  • Molecular FormulaC21H32N6O2S
  • Average mass432.583 Da
  • Monoisotopic mass432.230743 Da
  • ChemSpider ID577457

More details:

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

1-Piperazinebutanamide, 4-[2-(2,5-dimethyl-1H-pyrrol-1-yl)ethyl]-γ-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)- [ACD/Index Name]
4-{4-[2-(2,5-Dimethyl-1H-pyrrol-1-yl)ethyl]-1-piperazinyl}-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamid [German] [ACD/IUPAC Name]
4-{4-[2-(2,5-Dimethyl-1H-pyrrol-1-yl)ethyl]-1-piperazinyl}-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide [ACD/IUPAC Name]
4-{4-[2-(2,5-Diméthyl-1H-pyrrol-1-yl)éthyl]-1-pipérazinyl}-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide [French] [ACD/IUPAC Name]
4-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
4-{4-[2-(2,5-dimethyl-1H-pyrrol-1-yl)ethyl]piperazin-1-yl}-4-oxo-N-[(2Z)-5-propyl-1,3,4-thiadiazol-2(3H)-ylidene]butanamide
714235-79-7 [RN]

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

MLS000083092 [DBID]
SMR000059828 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.640
    Molar Refractivity: 121.7±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.63
    ACD/LogD (pH 5.5): 2.25
    ACD/BCF (pH 5.5): 27.27
    ACD/KOC (pH 5.5): 326.78
    ACD/LogD (pH 7.4): 2.44
    ACD/BCF (pH 7.4): 42.20
    ACD/KOC (pH 7.4): 505.69
    Polar Surface Area: 112 Å2
    Polarizability: 48.2±0.5 10-24cm3
    Surface Tension: 50.5±7.0 dyne/cm
    Molar Volume: 337.9±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-015  (Modified Grain method)
    Subcooled liquid VP: 3.3E-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):  65.58
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3698 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.60E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.967E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -18.569  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9207
   Biowin2 (Non-Linear Model)     :   0.8528
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6554  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1409  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0363
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8604
 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):  4.4E-010 Pa (3.3E-012 mm Hg)
  Log Koa (Koawin est  ): 20.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.82E+003 
       Octanol/air (Koa) model:  4.78E+007 
   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 = 331.8221 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.209 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    :  2.113E+004
      Log Koc:  4.325 

 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 = 0.622 (BCF = 4.187)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  6.6E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.845E+017  hours   (7.688E+015 days)
    Half-Life from Model Lake : 2.013E+018  hours   (8.387E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       2.07e-008       0.774        1000       
   Water     31.3            4.32e+003    1000       
   Soil      68.6            8.64e+003    1000       
   Sediment  0.0955          3.89e+004    0          
     Persistence Time: 2.39e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement