Found 1786 results

Search term: MF = 'C_{25}H_{32}N_{2}O_{4}S'
ChemSpider 2D Image | (4-Benzyl-1-piperidinyl){1-[(4-methoxyphenyl)sulfonyl]-4-piperidinyl}methanone | C25H32N2O4S

(4-Benzyl-1-piperidinyl){1-[(4-methoxyphenyl)sulfonyl]-4-piperidinyl}methanone

  • Molecular FormulaC25H32N2O4S
  • Average mass456.598 Da
  • Monoisotopic mass456.208282 Da
  • ChemSpider ID917113

More details:

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

(4-Benzyl-1-piperidinyl){1-[(4-methoxyphenyl)sulfonyl]-4-piperidinyl}methanon [German] [ACD/IUPAC Name]
(4-Benzyl-1-piperidinyl){1-[(4-methoxyphenyl)sulfonyl]-4-piperidinyl}methanone [ACD/IUPAC Name]
(4-Benzyl-1-pipéridinyl){1-[(4-méthoxyphényl)sulfonyl]-4-pipéridinyl}méthanone [French] [ACD/IUPAC Name]
Methanone, [1-[(4-methoxyphenyl)sulfonyl]-4-piperidinyl][4-(phenylmethyl)-1-piperidinyl]- [ACD/Index Name]
(4-Benzyl-piperidin-1-yl)-[1-(4-methoxy-benzenesulfonyl)-piperidin-4-yl]-methanone
(4-benzylpiperidin-1-yl)-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone
(4-benzylpiperidin-1-yl){1-[(4-methoxyphenyl)sulfonyl]piperidin-4-yl}methanone
4-(4-BENZYLPIPERIDINE-1-CARBONYL)-1-(4-METHOXYBENZENESULFONYL)PIPERIDINE
4-benzyl-1-({1-[(4-methoxyphenyl)sulfonyl]-4-piperidinyl}carbonyl)piperidine
593258-78-7 [RN]

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

BAS 04844023 [DBID]
EU-0082714 [DBID]
ZINC00784018 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 638.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.3±3.0 kJ/mol
    Flash Point: 340.0±34.3 °C
    Index of Refraction: 1.593
    Molar Refractivity: 126.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.03
    ACD/LogD (pH 5.5): 4.41
    ACD/BCF (pH 5.5): 1317.12
    ACD/KOC (pH 5.5): 5951.51
    ACD/LogD (pH 7.4): 4.41
    ACD/BCF (pH 7.4): 1317.12
    ACD/KOC (pH 7.4): 5951.51
    Polar Surface Area: 75 Å2
    Polarizability: 49.9±0.5 10-24cm3
    Surface Tension: 50.5±3.0 dyne/cm
    Molar Volume: 371.9±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-013  (Modified Grain method)
    Subcooled liquid VP: 1.04E-010 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):  0.1645
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24421 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.125E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -12.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0550
   Biowin2 (Non-Linear Model)     :   0.9790
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0250  (months      )
   Biowin4 (Primary Survey Model) :   3.4079  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1230
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2770
 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):  1.39E-008 Pa (1.04E-010 mm Hg)
  Log Koa (Koawin est  ): 16.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  216 
       Octanol/air (Koa) model:  2.26E+004 
   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 =  74.8076 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.716 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    :  9.936E+005
      Log Koc:  5.997 

 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 = 2.830 (BCF = 676.2)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.239E+011  hours   (5.161E+009 days)
    Half-Life from Model Lake : 1.351E+012  hours   (5.63E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       0.00065         3.43         1000       
   Water     7.52            1.44e+003    1000       
   Soil      83.5            2.88e+003    1000       
   Sediment  8.94            1.3e+004     0          
     Persistence Time: 3.12e+003 hr

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