ChemSpider 2D Image | N-(4-{[4-(3,4,5-Trimethoxybenzoyl)-1-piperazinyl]sulfonyl}phenyl)acetamide | C22H27N3O7S

N-(4-{[4-(3,4,5-Trimethoxybenzoyl)-1-piperazinyl]sulfonyl}phenyl)acetamide

  • Molecular FormulaC22H27N3O7S
  • Average mass477.531 Da
  • Monoisotopic mass477.156982 Da
  • ChemSpider ID977070

More details:

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

Acetamide, N-[4-[[4-(3,4,5-trimethoxybenzoyl)-1-piperazinyl]sulfonyl]phenyl]- [ACD/Index Name]
N-(4-{[4-(3,4,5-Trimethoxybenzoyl)-1-piperazinyl]sulfonyl}phenyl)acetamid [German] [ACD/IUPAC Name]
N-(4-{[4-(3,4,5-Trimethoxybenzoyl)-1-piperazinyl]sulfonyl}phenyl)acetamide [ACD/IUPAC Name]
N-(4-{[4-(3,4,5-Triméthoxybenzoyl)-1-pipérazinyl]sulfonyl}phényl)acétamide [French] [ACD/IUPAC Name]
N-(4-{[4-(3,4,5-Trimethoxybenzoyl)piperazin-1-yl]sulfonyl}phenyl)acetamide
439939-76-1 [RN]
N-[4-({4-[(3,4,5-trimethoxyphenyl)carbonyl]piperazin-1-yl}sulfonyl)phenyl]acetamide
N-[4-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]sulfonylphenyl]acetamide
N-{4-[4-(3,4,5-Trimethoxy-benzoyl)-piperazine-1-sulfonyl]-phenyl}-acetamide

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

BAS 03153023 [DBID]
EU-0077042 [DBID]
ZINC00900081 [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: 1.594
    Molar Refractivity: 121.4±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 2.53
    ACD/LogD (pH 5.5): 1.64
    ACD/BCF (pH 5.5): 10.48
    ACD/KOC (pH 5.5): 187.09
    ACD/LogD (pH 7.4): 1.64
    ACD/BCF (pH 7.4): 10.48
    ACD/KOC (pH 7.4): 187.09
    Polar Surface Area: 123 Å2
    Polarizability: 48.1±0.5 10-24cm3
    Surface Tension: 54.7±3.0 dyne/cm
    Molar Volume: 357.9±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) =  0.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  678.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.22E-016  (Modified Grain method)
    Subcooled liquid VP: 6.45E-013 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):  283.3
       log Kow used: 0.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.145 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.49E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.380E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.64  (KowWin est)
  Log Kaw used:  -17.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3362
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8611  (months      )
   Biowin4 (Primary Survey Model) :   3.8010  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2603
   Biowin6 (MITI Non-Linear Model):   0.0224
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1365
 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):  8.6E-011 Pa (6.45E-013 mm Hg)
  Log Koa (Koawin est  ): 18.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.49E+004 
       Octanol/air (Koa) model:  4.04E+005 
   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 = 137.5027 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.933 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    :  3180
      Log Koc:  3.502 

 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: 0.64 (estimated)

 Volatilization from Water:
    Henry LC:  6.49E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.971E+016  hours   (8.214E+014 days)
    Half-Life from Model Lake : 2.151E+017  hours   (8.961E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.2e-006        1.87         1000       
   Water     46.5            1.44e+003    1000       
   Soil      53.4            2.88e+003    1000       
   Sediment  0.0943          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

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