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ChemSpider 2D Image | {1-[(4-Methoxyphenyl)sulfonyl]-4-piperidinyl}[4-(2-pyrimidinyl)-1-piperazinyl]methanone | C21H27N5O4S

{1-[(4-Methoxyphenyl)sulfonyl]-4-piperidinyl}[4-(2-pyrimidinyl)-1-piperazinyl]methanone

  • Molecular FormulaC21H27N5O4S
  • Average mass445.535 Da
  • Monoisotopic mass445.178375 Da
  • ChemSpider ID21370263

More details:






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

{1-[(4-Methoxyphenyl)sulfonyl]-4-piperidinyl}[4-(2-pyrimidinyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
{1-[(4-Methoxyphenyl)sulfonyl]-4-piperidinyl}[4-(2-pyrimidinyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
{1-[(4-Méthoxyphényl)sulfonyl]-4-pipéridinyl}[4-(2-pyrimidinyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
Methanone, [1-[(4-methoxyphenyl)sulfonyl]-4-piperidinyl][4-(2-pyrimidinyl)-1-piperazinyl]- [ACD/Index Name]
[1-(4-Methoxy-benzenesulfonyl)-piperidin-4-yl]-(4-pyrimidin-2-yl-piperazin-1-yl)-methanone
[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
{1-[(4-methoxyphenyl)sulfonyl]piperidin-4-yl}[4-(pyrimidin-2-yl)piperazin-1-yl]methanone
951994-03-9 [RN]
C21H27N5O4S

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

Density: 1.3±0.1 g/cm3
Boiling Point: 684.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.4±3.0 kJ/mol
Flash Point: 368.0±34.3 °C
Index of Refraction: 1.610
Molar Refractivity: 116.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 16.29
ACD/KOC (pH 5.5): 237.90
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.16
ACD/KOC (pH 7.4): 308.96
Polar Surface Area: 104 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 59.4±3.0 dyne/cm
Molar Volume: 335.3±3.0 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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-013  (Modified Grain method)
    Subcooled liquid VP: 7.88E-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):  65.9
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  709.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.957E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -14.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.933
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6722
   Biowin2 (Non-Linear Model)     :   0.3541
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8475  (months      )
   Biowin4 (Primary Survey Model) :   3.1995  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1481
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2969
 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):  1.05E-008 Pa (7.88E-011 mm Hg)
  Log Koa (Koawin est  ): 15.933
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  286 
       Octanol/air (Koa) model:  2.1E+003 
   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 = 101.0329 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.270 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    :  5622
      Log Koc:  3.750 

 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 = 0.546 (BCF = 3.519)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.039E+013  hours   (4.327E+011 days)
    Half-Life from Model Lake : 1.133E+014  hours   (4.72E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       2.06e-005       2.54         1000       
   Water     31.9            1.44e+003    1000       
   Soil      68              2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.57e+003 hr




                    

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