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ChemSpider 2D Image | N-(3,5-Dimethylphenyl)-N-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]methanesulfonamide | C21H27N3O3S

N-(3,5-Dimethylphenyl)-N-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]methanesulfonamide

  • Molecular FormulaC21H27N3O3S
  • Average mass401.522 Da
  • Monoisotopic mass401.177307 Da
  • ChemSpider ID974808

More details:

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

Methanesulfonamide, N-(3,5-dimethylphenyl)-N-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]- [ACD/Index Name]
N-(3,5-Dimethylphenyl)-N-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]methanesulfonamide [ACD/IUPAC Name]
N-(3,5-Diméthylphényl)-N-[2-oxo-2-(4-phényl-1-pipérazinyl)éthyl]méthanesulfonamide [French] [ACD/IUPAC Name]
N-(3,5-Dimethylphenyl)-N-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]methansulfonamid [German] [ACD/IUPAC Name]
N-(3,5-dimethylphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide
N-(3,5-dimethylphenyl)-N-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]methanesulfonamide (non-preferred name)
N-(3,5-Dimethyl-phenyl)-N-[2-oxo-2-(4-phenyl-piperazin-1-yl)-ethyl]-methanesulfonamide

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

BAS 03060699 [DBID]
ZINC00893894 [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: 622.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.3±3.0 kJ/mol
Flash Point: 330.5±34.3 °C
Index of Refraction: 1.615
Molar Refractivity: 111.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 98.79
ACD/KOC (pH 5.5): 931.14
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 99.10
ACD/KOC (pH 7.4): 934.09
Polar Surface Area: 69 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 320.0±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-011  (Modified Grain method)
    Subcooled liquid VP: 1.92E-009 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):  5.232
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.742 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.091E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -10.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.158
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7987
   Biowin2 (Non-Linear Model)     :   0.6745
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8751  (months      )
   Biowin4 (Primary Survey Model) :   3.0537  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1632
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6291
 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):  2.56E-007 Pa (1.92E-009 mm Hg)
  Log Koa (Koawin est  ): 14.158
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.7 
       Octanol/air (Koa) model:  35.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 253.6358 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.506 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.565E+004
      Log Koc:  4.552 

 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 = 1.787 (BCF = 61.18)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.06E+009  hours   (1.691E+008 days)
    Half-Life from Model Lake : 4.429E+010  hours   (1.845E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       0.000991        1.01         1000       
   Water     10              1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.438           1.3e+004     0          
     Persistence Time: 2.7e+003 hr

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