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Search term: LQOLDBDCOYBECG (Found by InChIKey (skeleton match))

ChemSpider 2D Image | {1-[(4-Methoxyphenyl)sulfonyl]-4-piperidinyl}[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1-piperidinyl]methanone | C24H29N5O4S

{1-[(4-Methoxyphenyl)sulfonyl]-4-piperidinyl}[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1-piperidinyl]methanone

  • Molecular FormulaC24H29N5O4S
  • Average mass483.583 Da
  • Monoisotopic mass483.194031 Da
  • ChemSpider ID21360034

More details:






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

{1-[(4-Methoxyphenyl)sulfonyl]-4-piperidinyl}[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1-piperidinyl]methanon [German] [ACD/IUPAC Name]
{1-[(4-Methoxyphenyl)sulfonyl]-4-piperidinyl}[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1-piperidinyl]methanone [ACD/IUPAC Name]
{1-[(4-Méthoxyphényl)sulfonyl]-4-pipéridinyl}[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-1-pipéridinyl]méthanone [French] [ACD/IUPAC Name]
Methanone, [1-[(4-methoxyphenyl)sulfonyl]-4-piperidinyl][3-(1,2,4-triazolo[4,3-a]pyridin-3-yl)-1-piperidinyl]- [ACD/Index Name]
[1-(4-Methoxy-benzenesulfonyl)-piperidin-4-yl]-(3-[1,2,4]triazolo[4,3-a]pyridin-3-yl-piperidin-1-yl)-methanone
[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
{1-[(4-methoxyphenyl)sulfonyl]piperidin-4-yl}[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
1010876-63-7 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.689
Molar Refractivity: 130.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 75.70
ACD/KOC (pH 5.5): 767.54
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 76.65
ACD/KOC (pH 7.4): 777.20
Polar Surface Area: 105 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 59.6±7.0 dyne/cm
Molar Volume: 340.9±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.79E-015  (Modified Grain method)
    Subcooled liquid VP: 4.01E-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):  2.307
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2895 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.597E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -18.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.318
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9141
   Biowin2 (Non-Linear Model)     :   0.8400
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9433  (months      )
   Biowin4 (Primary Survey Model) :   3.3641  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1780
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3988
 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):  5.35E-010 Pa (4.01E-012 mm Hg)
  Log Koa (Koawin est  ): 21.318
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.61E+003 
       Octanol/air (Koa) model:  5.11E+008 
   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 =  70.5111 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.820 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    :  3.38E+006
      Log Koc:  6.529 

 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 = 1.641 (BCF = 43.8)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.981E+016  hours   (4.159E+015 days)
    Half-Life from Model Lake : 1.089E+018  hours   (4.537E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       2.93e-008       3.64         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.29            1.3e+004     0          
     Persistence Time: 2.7e+003 hr




                    

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