ChemSpider 2D Image | 1-Benzyl-4-{1-[(4-methoxyphenyl)sulfonyl]-4-piperidinyl}piperazine | C23H31N3O3S

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

  • Molecular FormulaC23H31N3O3S
  • Average mass429.576 Da
  • Monoisotopic mass429.208618 Da
  • ChemSpider ID1104593

More details:

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

1-Benzyl-4-{1-[(4-methoxyphenyl)sulfonyl]-4-piperidinyl}piperazin [German] [ACD/IUPAC Name]
1-Benzyl-4-{1-[(4-methoxyphenyl)sulfonyl]-4-piperidinyl}piperazine [ACD/IUPAC Name]
1-Benzyl-4-{1-[(4-méthoxyphényl)sulfonyl]-4-pipéridinyl}pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[1-[(4-methoxyphenyl)sulfonyl]-4-piperidinyl]-4-(phenylmethyl)- [ACD/Index Name]
1-Benzyl-4-[1-(4-methoxy-benzenesulfonyl)-piperidin-4-yl]-piperazine
1-benzyl-4-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]piperazine
1-benzyl-4-{1-[(4-methoxyphenyl)sulfonyl]piperidin-4-yl}piperazine
792927-04-9 [RN]
AC1LQ48C
AGN-PC-0K3KOZ
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 570.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.6±3.0 kJ/mol
    Flash Point: 299.1±32.9 °C
    Index of Refraction: 1.606
    Molar Refractivity: 120.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.23
    ACD/LogD (pH 5.5): 1.38
    ACD/BCF (pH 5.5): 2.51
    ACD/KOC (pH 5.5): 21.34
    ACD/LogD (pH 7.4): 2.90
    ACD/BCF (pH 7.4): 82.46
    ACD/KOC (pH 7.4): 700.18
    Polar Surface Area: 61 Å2
    Polarizability: 47.8±0.5 10-24cm3
    Surface Tension: 51.2±3.0 dyne/cm
    Molar Volume: 349.3±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.64E-012  (Modified Grain method)
    Subcooled liquid VP: 1.75E-009 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):  66.19
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  124.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.232E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -13.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.140
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3925
   Biowin2 (Non-Linear Model)     :   0.0296
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7041  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7340  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3514
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7839
 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):  2.33E-007 Pa (1.75E-009 mm Hg)
  Log Koa (Koawin est  ): 16.140
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.9 
       Octanol/air (Koa) model:  3.39E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.1844 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.523 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.72E+005
      Log Koc:  5.827 

 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 = 1.544 (BCF = 35)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.427E+011  hours   (3.511E+010 days)
    Half-Life from Model Lake : 9.193E+012  hours   (3.83E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       2.5e-006        1.05         1000       
   Water     7.49            4.32e+003    1000       
   Soil      92.3            8.64e+003    1000       
   Sediment  0.168           3.89e+004    0          
     Persistence Time: 6.21e+003 hr

    Click to predict properties on the Chemicalize site


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