Found 2266 results

Search term: MF = 'C_{27}H_{29}N_{5}O_{4}'
ChemSpider 2D Image | 2-{4-[4-Cyano-1-(2-furyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-1-piperazinyl}-N-(2,4-dimethoxyphenyl)acetamide | C27H29N5O4

2-{4-[4-Cyano-1-(2-furyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-1-piperazinyl}-N-(2,4-dimethoxyphenyl)acetamide

  • Molecular FormulaC27H29N5O4
  • Average mass487.550 Da
  • Monoisotopic mass487.221954 Da
  • ChemSpider ID17489833

More details:

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

1-Piperazineacetamide, 4-[4-cyano-1-(2-furanyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-N-(2,4-dimethoxyphenyl)- [ACD/Index Name]
2-{4-[4-Cyan-1-(2-furyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-1-piperazinyl}-N-(2,4-dimethoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-{4-[4-Cyano-1-(2-furyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-1-piperazinyl}-N-(2,4-dimethoxyphenyl)acetamide [ACD/IUPAC Name]
2-{4-[4-Cyano-1-(2-furyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-1-pipérazinyl}-N-(2,4-diméthoxyphényl)acétamide [French] [ACD/IUPAC Name]
2-{4-[4-Cyano-1-(2-furyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]piperazin-1-yl}-N-(2,4-dimethoxyphenyl)acetamide
2-[4-(4-Cyano-1-furan-2-yl-6,7-dihydro-5H-[2]pyrindin-3-yl)-piperazin-1-yl]-N-(2,4-dimethoxy-phenyl)-acetamide
2-[4-[4-cyano-1-(furan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]piperazin-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
2-{4-[4-cyano-1-(furan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]piperazin-1-yl}-N-(2,4-dimethoxyphenyl)acetamide
903867-43-6 [RN]
FVWQXYSBMYSDMU-UHFFFAOYSA-N

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 736.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 107.4±3.0 kJ/mol
    Flash Point: 399.1±32.9 °C
    Index of Refraction: 1.655
    Molar Refractivity: 132.9±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.00
    ACD/LogD (pH 5.5): 3.60
    ACD/BCF (pH 5.5): 318.92
    ACD/KOC (pH 5.5): 2144.04
    ACD/LogD (pH 7.4): 3.61
    ACD/BCF (pH 7.4): 325.40
    ACD/KOC (pH 7.4): 2187.55
    Polar Surface Area: 104 Å2
    Polarizability: 52.7±0.5 10-24cm3
    Surface Tension: 70.4±5.0 dyne/cm
    Molar Volume: 362.3±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  689.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-016  (Modified Grain method)
    Subcooled liquid VP: 3.11E-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):  0.3722
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.437 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.395E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -20.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8406
   Biowin2 (Non-Linear Model)     :   0.9520
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9954  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7070  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2660
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4338
 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):  4.15E-011 Pa (3.11E-013 mm Hg)
  Log Koa (Koawin est  ): 24.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.23E+004 
       Octanol/air (Koa) model:  2.56E+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 = 319.2848 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.120 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    :  5.842E+005
      Log Koc:  5.767 

 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 = 2.094 (BCF = 124.2)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  1E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.293E+019  hours   (5.387E+017 days)
    Half-Life from Model Lake :  1.41E+020  hours   (5.876E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       1.15e-009       0.804        1000       
   Water     4.54            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.71            3.89e+004    0          
     Persistence Time: 7.75e+003 hr

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