ChemSpider 2D Image | N-[4-({4-[(4-Biphenylyloxy)acetyl]-1-piperazinyl}sulfonyl)phenyl]acetamide | C26H27N3O5S

N-[4-({4-[(4-Biphenylyloxy)acetyl]-1-piperazinyl}sulfonyl)phenyl]acetamide

  • Molecular FormulaC26H27N3O5S
  • Average mass493.575 Da
  • Monoisotopic mass493.167145 Da
  • ChemSpider ID977049

More details:

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

Acetamide, N-[4-[[4-[2-([1,1'-biphenyl]-4-yloxy)acetyl]-1-piperazinyl]sulfonyl]phenyl]- [ACD/Index Name]
N-[4-({4-[(4-Biphenylyloxy)acetyl]-1-piperazinyl}sulfonyl)phenyl]acetamid [German] [ACD/IUPAC Name]
N-[4-({4-[(4-Biphenylyloxy)acetyl]-1-piperazinyl}sulfonyl)phenyl]acetamide [ACD/IUPAC Name]
N-[4-({4-[2-(4-Biphénylyloxy)acétyl]-1-pipérazinyl}sulfonyl)phényl]acétamide [French] [ACD/IUPAC Name]
428840-05-5 [RN]
N-(4-{4-[2-(Biphenyl-4-yloxy)-acetyl]-piperazine-1-sulfonyl}-phenyl)-acetamide
N-[4-({4-[(biphenyl-4-yloxy)acetyl]piperazin-1-yl}sulfonyl)phenyl]acetamide
N-[4-({4-[2-(4-biphenylyloxy)acetyl]-1-piperazinyl}sulfonyl)phenyl]acetamide
N-[4-({4-[2-(4-phenylphenoxy)acetyl]piperazinyl}sulfonyl)phenyl]acetamide
N-[4-[4-[2-(4-phenylphenoxy)acetyl]piperazin-1-yl]sulfonylphenyl]acetamide

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

BAS 03153009 [DBID]
ZINC00900038 [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: 1.632
    Molar Refractivity: 133.4±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 3.12
    ACD/BCF (pH 5.5): 139.49
    ACD/KOC (pH 5.5): 1193.11
    ACD/LogD (pH 7.4): 3.12
    ACD/BCF (pH 7.4): 139.49
    ACD/KOC (pH 7.4): 1193.11
    Polar Surface Area: 104 Å2
    Polarizability: 52.9±0.5 10-24cm3
    Surface Tension: 57.6±3.0 dyne/cm
    Molar Volume: 373.9±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  728.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  319.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-017  (Modified Grain method)
    Subcooled liquid VP: 2.78E-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):  2.522
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5755 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.451E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -15.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1929
   Biowin2 (Non-Linear Model)     :   0.9956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9639  (months      )
   Biowin4 (Primary Survey Model) :   3.6285  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0722
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6777
 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):  3.71E-012 Pa (2.78E-014 mm Hg)
  Log Koa (Koawin est  ): 18.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.09E+005 
       Octanol/air (Koa) model:  1.34E+006 
   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 =  71.5678 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.793 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    :  1.349E+005
      Log Koc:  5.130 

 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 = 1.549 (BCF = 35.39)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.497E+014  hours   (1.457E+013 days)
    Half-Life from Model Lake : 3.815E+015  hours   (1.589E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       0.00155         3.59         1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.233           1.3e+004     0          
     Persistence Time: 2.62e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement