ChemSpider 2D Image | 2-(2,3-Dimethylphenoxy)-N-{4-[4-(methylsulfonyl)-1-piperazinyl]phenyl}acetamide | C21H27N3O4S

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

  • Molecular FormulaC21H27N3O4S
  • Average mass417.522 Da
  • Monoisotopic mass417.172241 Da
  • ChemSpider ID567135

More details:

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

2-(2,3-Dimethylphenoxy)-N-{4-[4-(methylsulfonyl)-1-piperazinyl]phenyl}acetamid [German] [ACD/IUPAC Name]
2-(2,3-Dimethylphenoxy)-N-{4-[4-(methylsulfonyl)-1-piperazinyl]phenyl}acetamide [ACD/IUPAC Name]
2-(2,3-Diméthylphénoxy)-N-{4-[4-(méthylsulfonyl)-1-pipérazinyl]phényl}acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(2,3-dimethylphenoxy)-N-[4-[4-(methylsulfonyl)-1-piperazinyl]phenyl]- [ACD/Index Name]
2-(2,3-Dimethyl-phenoxy)-N-[4-(4-methanesulfonyl-piperazin-1-yl)-phenyl]-acetamide
2-(2,3-dimethylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
2-(2,3-dimethylphenoxy)-N-{4-[4-(methylsulfonyl)piperazin-1-yl]phenyl}acetamide
674306-82-2 [RN]
AC1LCMGK
AGN-PC-0JUEBH
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07006212 [DBID]
MLS000034481 [DBID]
SMR000014138 [DBID]
ZINC00805052 [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: 1.626
    Molar Refractivity: 113.2±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.41
    ACD/LogD (pH 5.5): 2.13
    ACD/BCF (pH 5.5): 19.61
    ACD/KOC (pH 5.5): 226.87
    ACD/LogD (pH 7.4): 2.51
    ACD/BCF (pH 7.4): 47.30
    ACD/KOC (pH 7.4): 547.30
    Polar Surface Area: 87 Å2
    Polarizability: 44.9±0.5 10-24cm3
    Surface Tension: 59.9±5.0 dyne/cm
    Molar Volume: 319.6±5.0 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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-013  (Modified Grain method)
    Subcooled liquid VP: 6.85E-011 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):  3.993
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.545E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -13.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7949
   Biowin2 (Non-Linear Model)     :   0.7213
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7597  (months      )
   Biowin4 (Primary Survey Model) :   3.1028  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0238
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5738
 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):  9.13E-009 Pa (6.85E-011 mm Hg)
  Log Koa (Koawin est  ): 17.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  328 
       Octanol/air (Koa) model:  3.61E+004 
   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 = 193.8251 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.662 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    :  1.991E+004
      Log Koc:  4.299 

 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 = 1.803 (BCF = 63.51)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.042E+012  hours   (1.684E+011 days)
    Half-Life from Model Lake : 4.409E+013  hours   (1.837E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       3.37e-005       1.32         1000       
   Water     9.78            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.449           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

    Click to predict properties on the Chemicalize site


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