ChemSpider 2D Image | 1-(2,6-Dimethylphenyl)-4-[(4-ethoxy-1-naphthyl)sulfonyl]piperazine | C24H28N2O3S

1-(2,6-Dimethylphenyl)-4-[(4-ethoxy-1-naphthyl)sulfonyl]piperazine

  • Molecular FormulaC24H28N2O3S
  • Average mass424.556 Da
  • Monoisotopic mass424.182068 Da
  • ChemSpider ID1060039

More details:

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

1-(2,6-Dimethylphenyl)-4-[(4-ethoxy-1-naphthyl)sulfonyl]piperazin [German] [ACD/IUPAC Name]
1-(2,6-Dimethylphenyl)-4-[(4-ethoxy-1-naphthyl)sulfonyl]piperazine [ACD/IUPAC Name]
1-(2,6-Diméthylphényl)-4-[(4-éthoxy-1-naphtyl)sulfonyl]pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-(2,6-dimethylphenyl)-4-[(4-ethoxy-1-naphthalenyl)sulfonyl]- [ACD/Index Name]
1-(2,6-dimethylphenyl)-4-(4-ethoxynaphthalen-1-yl)sulfonylpiperazine
1-(2,6-Dimethyl-phenyl)-4-(4-ethoxy-naphthalene-1-sulfonyl)-piperazine
1-(2,6-dimethylphenyl)-4-[(4-ethoxynaphthalen-1-yl)sulfonyl]piperazine
4-(2,6-dimethylphenyl)-1-[(4-ethoxynaphthyl)sulfonyl]piperazine
682762-38-5 [RN]

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

A3004/0126555 [DBID]
NCGC00102765-01 [DBID]
ZINC01074444 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 604.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.8±3.0 kJ/mol
Flash Point: 319.1±34.3 °C
Index of Refraction: 1.622
Molar Refractivity: 122.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.92
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1486.97
ACD/KOC (pH 5.5): 4575.46
ACD/LogD (pH 7.4): 5.17
ACD/BCF (pH 7.4): 4938.60
ACD/KOC (pH 7.4): 15196.29
Polar Surface Area: 58 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 347.2±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) =  5.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-012  (Modified Grain method)
    Subcooled liquid VP: 6.24E-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):  0.03507
       log Kow used: 5.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030717 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.380E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.61  (KowWin est)
  Log Kaw used:  -9.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5814
   Biowin2 (Non-Linear Model)     :   0.1370
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7983  (months      )
   Biowin4 (Primary Survey Model) :   2.8873  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1549
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1968
 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):  8.32E-008 Pa (6.24E-010 mm Hg)
  Log Koa (Koawin est  ): 14.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.1 
       Octanol/air (Koa) model:  190 
   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 = 263.4449 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.232 Min
   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    :  3.013E+005
      Log Koc:  5.479 

 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 = 3.617 (BCF = 4142)
       log Kow used: 5.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.352E+007  hours   (3.897E+006 days)
    Half-Life from Model Lake :  1.02E+009  hours   (4.251E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              89.52  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.77  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       0.0122          0.974        1000       
   Water     4.57            1.44e+003    1000       
   Soil      47.3            2.88e+003    1000       
   Sediment  48.1            1.3e+004     0          
     Persistence Time: 3.28e+003 hr

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