ChemSpider 2D Image | 1-[(2-Butoxy-5-tert-butylphenyl)sulfonyl]-4-phenylpiperazine | C24H34N2O3S

1-[(2-Butoxy-5-tert-butylphenyl)sulfonyl]-4-phenylpiperazine

  • Molecular FormulaC24H34N2O3S
  • Average mass430.603 Da
  • Monoisotopic mass430.229004 Da
  • ChemSpider ID17578764

More details:

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

1-[(2-Butoxy-5-tert-butylphenyl)sulfonyl]-4-phenylpiperazine
1-{[2-Butoxy-5-(2-methyl-2-propanyl)phenyl]sulfonyl}-4-phenylpiperazin [German] [ACD/IUPAC Name]
1-{[2-Butoxy-5-(2-methyl-2-propanyl)phenyl]sulfonyl}-4-phenylpiperazine [ACD/IUPAC Name]
1-{[2-Butoxy-5-(2-méthyl-2-propanyl)phényl]sulfonyl}-4-phénylpipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[[2-butoxy-5-(1,1-dimethylethyl)phenyl]sulfonyl]-4-phenyl- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 573.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 300.7±32.9 °C
Index of Refraction: 1.562
Molar Refractivity: 123.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.91
ACD/LogD (pH 5.5): 5.24
ACD/BCF (pH 5.5): 5332.53
ACD/KOC (pH 5.5): 15236.18
ACD/LogD (pH 7.4): 5.33
ACD/BCF (pH 7.4): 6587.31
ACD/KOC (pH 7.4): 18821.36
Polar Surface Area: 58 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 380.2±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) =  6.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-011  (Modified Grain method)
    Subcooled liquid VP: 5.27E-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):  0.009476
       log Kow used: 6.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029963 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.95E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.218E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.23  (KowWin est)
  Log Kaw used:  -7.694  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.924
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5218
   Biowin2 (Non-Linear Model)     :   0.2385
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0429  (months      )
   Biowin4 (Primary Survey Model) :   3.1361  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0964
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9783
 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):  7.03E-007 Pa (5.27E-009 mm Hg)
  Log Koa (Koawin est  ): 13.924
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.27 
       Octanol/air (Koa) model:  20.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.6529 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.618 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.361E+005
      Log Koc:  5.373 

 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 = 4.095 (BCF = 1.246e+004)
       log Kow used: 6.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.95E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.454E+006  hours   (1.023E+005 days)
    Half-Life from Model Lake : 2.678E+007  hours   (1.116E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.92  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.15  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       0.0129          1.24         1000       
   Water     2.37            1.44e+003    1000       
   Soil      35.6            2.88e+003    1000       
   Sediment  62              1.3e+004     0          
     Persistence Time: 4.17e+003 hr

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