ChemSpider 2D Image | 1-[(2,5-Diethoxy-4-methylphenyl)sulfonyl]-4-ethylpiperazine | C17H28N2O4S

1-[(2,5-Diethoxy-4-methylphenyl)sulfonyl]-4-ethylpiperazine

  • Molecular FormulaC17H28N2O4S
  • Average mass356.480 Da
  • Monoisotopic mass356.176971 Da
  • ChemSpider ID5000866

More details:

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

1-(2,5-Diethoxy-4-methyl-benzenesulfonyl)-4-ethyl-piperazine
1-[(2,5-Diethoxy-4-methylphenyl)sulfonyl]-4-ethylpiperazin [German] [ACD/IUPAC Name]
1-[(2,5-Diethoxy-4-methylphenyl)sulfonyl]-4-ethylpiperazine [ACD/IUPAC Name]
1-[(2,5-Diéthoxy-4-méthylphényl)sulfonyl]-4-éthylpipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(2,5-diethoxy-4-methylphenyl)sulfonyl]-4-ethyl- [ACD/Index Name]
1-(2,5-diethoxy-4-methylphenyl)sulfonyl-4-ethylpiperazine
873679-90-4 [RN]

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

ASN 14614594 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 492.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.0±3.0 kJ/mol
    Flash Point: 251.7±31.5 °C
    Index of Refraction: 1.528
    Molar Refractivity: 95.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.87
    ACD/LogD (pH 5.5): 1.50
    ACD/BCF (pH 5.5): 3.34
    ACD/KOC (pH 5.5): 28.68
    ACD/LogD (pH 7.4): 2.93
    ACD/BCF (pH 7.4): 90.42
    ACD/KOC (pH 7.4): 776.22
    Polar Surface Area: 67 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 40.2±3.0 dyne/cm
    Molar Volume: 310.7±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.12E-009  (Modified Grain method)
    Subcooled liquid VP: 3.47E-007 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):  227.6
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74.899 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.34E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.261E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -9.661  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.471
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6911
   Biowin2 (Non-Linear Model)     :   0.6894
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9655  (months      )
   Biowin4 (Primary Survey Model) :   3.1311  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2435
   Biowin6 (MITI Non-Linear Model):   0.0423
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0862
 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):  4.63E-005 Pa (3.47E-007 mm Hg)
  Log Koa (Koawin est  ): 12.471
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0648 
       Octanol/air (Koa) model:  0.726 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.701 
       Mackay model           :  0.838 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.4544 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.914 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.77 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7862
      Log Koc:  3.896 

 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 = 1.467 (BCF = 29.33)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  5.34E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.07E+008  hours   (8.625E+006 days)
    Half-Life from Model Lake : 2.258E+009  hours   (9.41E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       0.00012         1.83         1000       
   Water     11.8            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  0.191           1.3e+004     0          
     Persistence Time: 2.58e+003 hr

    Click to predict properties on the Chemicalize site


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