ChemSpider 2D Image | N-(4-{[4-(3-Methylbutanoyl)-1-piperazinyl]sulfonyl}phenyl)acetamide | C17H25N3O4S

N-(4-{[4-(3-Methylbutanoyl)-1-piperazinyl]sulfonyl}phenyl)acetamide

  • Molecular FormulaC17H25N3O4S
  • Average mass367.463 Da
  • Monoisotopic mass367.156586 Da
  • ChemSpider ID977031

More details:

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

441745-97-7 [RN]
Acetamide, N-[4-[[4-(3-methyl-1-oxobutyl)-1-piperazinyl]sulfonyl]phenyl]- [ACD/Index Name]
N-(4-{[4-(3-Methylbutanoyl)-1-piperazinyl]sulfonyl}phenyl)acetamid [German] [ACD/IUPAC Name]
N-(4-{[4-(3-Methylbutanoyl)-1-piperazinyl]sulfonyl}phenyl)acetamide [ACD/IUPAC Name]
N-(4-{[4-(3-Méthylbutanoyl)-1-pipérazinyl]sulfonyl}phényl)acétamide [French] [ACD/IUPAC Name]
N-[4-[[4-(3-Methyl-1-oxobutyl)-1-piperazinyl]sulfonyl]phenyl]acetamide
N-(4-{[4-(3-methylbutanoyl)piperazin-1-yl]sulfonyl}phenyl)acetamide
N-(4-{[4-(3-methylbutanoyl)piperazinyl]sulfonyl}phenyl)acetamide
N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]sulfonylphenyl]acetamide
N-{4-[4-(3-METHYLBUTANOYL)PIPERAZIN-1-YLSULFONYL]PHENYL}ACETAMIDE
More...

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

BAS 03152996 [DBID]
EU-0043702 [DBID]
ZINC00900005 [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: 1.577
    Molar Refractivity: 96.1±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.88
    ACD/LogD (pH 5.5): 1.45
    ACD/BCF (pH 5.5): 7.48
    ACD/KOC (pH 5.5): 147.00
    ACD/LogD (pH 7.4): 1.45
    ACD/BCF (pH 7.4): 7.48
    ACD/KOC (pH 7.4): 147.00
    Polar Surface Area: 95 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 52.8±3.0 dyne/cm
    Molar Volume: 290.1±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-012  (Modified Grain method)
    Subcooled liquid VP: 7.01E-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):  365.6
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3600.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.179E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -12.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.140
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9929
   Biowin2 (Non-Linear Model)     :   0.9598
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2787  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7284  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0161
   Biowin6 (MITI Non-Linear Model):   0.0110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5400
 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):  9.35E-008 Pa (7.01E-010 mm Hg)
  Log Koa (Koawin est  ): 14.140
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.1 
       Octanol/air (Koa) model:  33.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.3072 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.240 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1113
      Log Koc:  3.046 

 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 = 0.313 (BCF = 2.054)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.033E+011  hours   (1.264E+010 days)
    Half-Life from Model Lake : 3.309E+012  hours   (1.379E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       9.15e-005       4.48         1000       
   Water     36.2            900          1000       
   Soil      63.8            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.13e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement