ChemSpider 2D Image | N-(4-{[4-(2,3,4-Trimethoxybenzyl)-1-piperazinyl]sulfonyl}phenyl)acetamide | C22H29N3O6S

N-(4-{[4-(2,3,4-Trimethoxybenzyl)-1-piperazinyl]sulfonyl}phenyl)acetamide

  • Molecular FormulaC22H29N3O6S
  • Average mass463.547 Da
  • Monoisotopic mass463.177704 Da
  • ChemSpider ID976052

More details:






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

Acetamide, N-[4-[[4-[(2,3,4-trimethoxyphenyl)methyl]-1-piperazinyl]sulfonyl]phenyl]- [ACD/Index Name]
N-(4-{[4-(2,3,4-Trimethoxybenzyl)-1-piperazinyl]sulfonyl}phenyl)acetamid [German] [ACD/IUPAC Name]
N-(4-{[4-(2,3,4-Trimethoxybenzyl)-1-piperazinyl]sulfonyl}phenyl)acetamide [ACD/IUPAC Name]
N-(4-{[4-(2,3,4-Triméthoxybenzyl)-1-pipérazinyl]sulfonyl}phényl)acétamide [French] [ACD/IUPAC Name]
439939-55-6 [RN]
N-(4-{[4-(2,3,4-trimethoxybenzyl)piperazin-1-yl]sulfonyl}phenyl)acetamide
N-[4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide
N-{4-[4-(2,3,4-Trimethoxy-benzyl)-piperazine-1-sulfonyl]-phenyl}-acetamide

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

BAS 03152591 [DBID]
NCGC00099204-01 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.590
Molar Refractivity: 121.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 9.69
ACD/KOC (pH 5.5): 165.47
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 12.21
ACD/KOC (pH 7.4): 208.48
Polar Surface Area: 106 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 359.2±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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-014  (Modified Grain method)
    Subcooled liquid VP: 7.93E-012 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):  46.96
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74.037 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.727E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -18.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9275
   Biowin2 (Non-Linear Model)     :   0.9744
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6914  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3277  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0347
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6509
 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):  1.06E-009 Pa (7.93E-012 mm Hg)
  Log Koa (Koawin est  ): 19.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.84E+003 
       Octanol/air (Koa) model:  2.43E+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 = 320.0131 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.065 Min
   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    :  2.29E+004
      Log Koc:  4.360 

 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 = 0.576 (BCF = 3.771)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.116E+017  hours   (4.648E+015 days)
    Half-Life from Model Lake : 1.217E+018  hours   (5.071E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       1.48e-008       0.802        1000       
   Water     33              4.32e+003    1000       
   Soil      66.9            8.64e+003    1000       
   Sediment  0.096           3.89e+004    0          
     Persistence Time: 2.29e+003 hr




                    

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