ChemSpider 2D Image | 1-[(4-pentylphenyl)sulfonyl]-4-phenethylpiperazine | C23H32N2O2S

1-[(4-pentylphenyl)sulfonyl]-4-phenethylpiperazine

  • Molecular FormulaC23H32N2O2S
  • Average mass400.577 Da
  • Monoisotopic mass400.218445 Da
  • ChemSpider ID2088785

More details:






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

1-[(4-Pentylphenyl)sulfonyl]-4-(2-phenylethyl)piperazin [German] [ACD/IUPAC Name]
1-[(4-Pentylphenyl)sulfonyl]-4-(2-phenylethyl)piperazine [ACD/IUPAC Name]
1-[(4-Pentylphényl)sulfonyl]-4-(2-phényléthyl)pipérazine [French] [ACD/IUPAC Name]
1-[(4-pentylphenyl)sulfonyl]-4-phenethylpiperazine
Piperazine, 1-[(4-pentylphenyl)sulfonyl]-4-(2-phenylethyl)- [ACD/Index Name]
1-[(4-pentylbenzene)sulfonyl]-4-(2-phenylethyl)piperazine

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

Density: 1.1±0.1 g/cm3
Boiling Point: 528.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 273.4±32.9 °C
Index of Refraction: 1.570
Molar Refractivity: 116.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.03
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 853.97
ACD/KOC (pH 5.5): 1890.64
ACD/LogD (pH 7.4): 5.75
ACD/BCF (pH 7.4): 13182.91
ACD/KOC (pH 7.4): 29186.26
Polar Surface Area: 49 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 356.5±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.79E-011  (Modified Grain method)
    Subcooled liquid VP: 1.07E-008 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):  1.312
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11772 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.531E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -8.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6974
   Biowin2 (Non-Linear Model)     :   0.4737
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2298  (months      )
   Biowin4 (Primary Survey Model) :   3.1187  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3249
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8964
 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):  1.43E-006 Pa (1.07E-008 mm Hg)
  Log Koa (Koawin est  ): 13.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1 
       Octanol/air (Koa) model:  3.65 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.7409 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.974 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.135E+006
      Log Koc:  6.329 

 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 = 3.243 (BCF = 1748)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   5.4E+006  hours   (2.25E+005 days)
    Half-Life from Model Lake : 5.891E+007  hours   (2.455E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       0.0257          1.95         1000       
   Water     7.28            1.44e+003    1000       
   Soil      63.9            2.88e+003    1000       
   Sediment  28.8            1.3e+004     0          
     Persistence Time: 2.65e+003 hr




                    

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