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Search term: MF = 'C_{21}H_{26}N_{6}OS'
ChemSpider 2D Image | 2-[4-(4-Cyano-1-propyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-1-piperazinyl]-N-(1,3-thiazol-2-yl)acetamide | C21H26N6OS

2-[4-(4-Cyano-1-propyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-1-piperazinyl]-N-(1,3-thiazol-2-yl)acetamide

  • Molecular FormulaC21H26N6OS
  • Average mass410.536 Da
  • Monoisotopic mass410.188873 Da
  • ChemSpider ID6376315

More details:

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

1-Piperazineacetamide, 4-(4-cyano-6,7-dihydro-1-propyl-5H-cyclopenta[c]pyridin-3-yl)-N-2-thiazolyl- [ACD/Index Name]
2-[4-(4-Cyan-1-propyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-1-piperazinyl]-N-(1,3-thiazol-2-yl)acetamid [German] [ACD/IUPAC Name]
2-[4-(4-Cyano-1-propyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-1-piperazinyl]-N-(1,3-thiazol-2-yl)acetamide [ACD/IUPAC Name]
2-[4-(4-Cyano-1-propyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-1-pipérazinyl]-N-(1,3-thiazol-2-yl)acétamide [French] [ACD/IUPAC Name]
2-[4-(4-Cyano-1-propyl-6,7-dihydro-5H-[2]pyrindin-3-yl)-piperazin-1-yl]-N-thiazol-2-yl-acetamide
2-[4-(4-cyano-1-propyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
903868-93-9 [RN]

    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: 1.649
    Molar Refractivity: 112.8±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.20
    ACD/LogD (pH 5.5): 3.35
    ACD/BCF (pH 5.5): 202.59
    ACD/KOC (pH 5.5): 1534.70
    ACD/LogD (pH 7.4): 3.35
    ACD/BCF (pH 7.4): 204.53
    ACD/KOC (pH 7.4): 1549.33
    Polar Surface Area: 113 Å2
    Polarizability: 44.7±0.5 10-24cm3
    Surface Tension: 72.6±5.0 dyne/cm
    Molar Volume: 309.5±5.0 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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.38E-014  (Modified Grain method)
    Subcooled liquid VP: 3.92E-011 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):  0.3884
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1073.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.18E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.305E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -19.674  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.854
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6682
   Biowin2 (Non-Linear Model)     :   0.5403
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2070  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5953  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4669
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4243
 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):  5.23E-009 Pa (3.92E-011 mm Hg)
  Log Koa (Koawin est  ): 23.854
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  574 
       Octanol/air (Koa) model:  1.75E+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 = 165.9442 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.773 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    :  1.726E+005
      Log Koc:  5.237 

 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 = 2.516 (BCF = 327.7)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  5.18E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.29E+018  hours   (9.542E+016 days)
    Half-Life from Model Lake : 2.498E+019  hours   (1.041E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       3.53e-011       1.55         1000       
   Water     3.88            4.32e+003    1000       
   Soil      93.5            8.64e+003    1000       
   Sediment  2.66            3.89e+004    0          
     Persistence Time: 8.27e+003 hr

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