ChemSpider 2D Image | N-(4-{2-Hydroxy-3-[4-(phenylsulfonyl)-1-piperazinyl]propoxy}phenyl)acetamide | C21H27N3O5S

N-(4-{2-Hydroxy-3-[4-(phenylsulfonyl)-1-piperazinyl]propoxy}phenyl)acetamide

  • Molecular FormulaC21H27N3O5S
  • Average mass433.521 Da
  • Monoisotopic mass433.167145 Da
  • ChemSpider ID4989659

More details:

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

Acetamide, N-[4-[2-hydroxy-3-[4-(phenylsulfonyl)-1-piperazinyl]propoxy]phenyl]- [ACD/Index Name]
N-(4-{2-Hydroxy-3-[4-(phenylsulfonyl)-1-piperazinyl]propoxy}phenyl)acetamid [German] [ACD/IUPAC Name]
N-(4-{2-Hydroxy-3-[4-(phenylsulfonyl)-1-piperazinyl]propoxy}phenyl)acetamide [ACD/IUPAC Name]
N-(4-{2-Hydroxy-3-[4-(phénylsulfonyl)-1-pipérazinyl]propoxy}phényl)acétamide [French] [ACD/IUPAC Name]
N-(4-{2-Hydroxy-3-[4-(phenylsulfonyl)piperazin-1-yl]propoxy}phenyl)acetamide
825608-31-9 [RN]
FJCATROPVYSDER-UHFFFAOYSA-N
N-(4-(2-hydroxy-3-(4-(phenylsulfonyl)piperazin-1-yl)propoxy)phenyl)acetamide
N-(4-{3-[4-(benzenesulfonyl)piperazin-1-yl]-2-hydroxypropoxy}phenyl)acetamide
N-[4-[3-[4-(benzenesulfonyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-124/43238121 [DBID]
ASN 10304027 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.614
    Molar Refractivity: 114.7±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.22
    ACD/LogD (pH 5.5): 0.90
    ACD/BCF (pH 5.5): 1.77
    ACD/KOC (pH 5.5): 29.50
    ACD/LogD (pH 7.4): 1.75
    ACD/BCF (pH 7.4): 12.26
    ACD/KOC (pH 7.4): 204.59
    Polar Surface Area: 108 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 57.8±3.0 dyne/cm
    Molar Volume: 329.3±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) =  0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-017  (Modified Grain method)
    Subcooled liquid VP: 1.24E-014 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):  821.6
       log Kow used: 0.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8660.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.500E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.42  (KowWin est)
  Log Kaw used:  -20.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9648
   Biowin2 (Non-Linear Model)     :   0.9232
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0560  (months      )
   Biowin4 (Primary Survey Model) :   3.3512  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0220
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8101
 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):  1.65E-012 Pa (1.24E-014 mm Hg)
  Log Koa (Koawin est  ): 20.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E+006 
       Octanol/air (Koa) model:  8.36E+007 
   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 = 148.6086 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.864 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    :  949.1
      Log Koc:  2.977 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.45E+018  hours   (2.688E+017 days)
    Half-Life from Model Lake : 7.036E+019  hours   (2.932E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3e-007          1.73         1000       
   Water     47.6            1.44e+003    1000       
   Soil      52.3            2.88e+003    1000       
   Sediment  0.095           1.3e+004     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


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