ChemSpider 2D Image | 1-Benzyl-4-[(2,4,5-trimethylphenyl)sulfonyl]piperazine | C20H26N2O2S

1-Benzyl-4-[(2,4,5-trimethylphenyl)sulfonyl]piperazine

  • Molecular FormulaC20H26N2O2S
  • Average mass358.498 Da
  • Monoisotopic mass358.171509 Da
  • ChemSpider ID1715195

More details:






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

1-Benzyl-4-[(2,4,5-trimethylphenyl)sulfonyl]piperazin [German] [ACD/IUPAC Name]
1-Benzyl-4-[(2,4,5-trimethylphenyl)sulfonyl]piperazine [ACD/IUPAC Name]
1-Benzyl-4-[(2,4,5-triméthylphényl)sulfonyl]pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-(phenylmethyl)-4-[(2,4,5-trimethylphenyl)sulfonyl]- [ACD/Index Name]
1-benzyl-4-(2,4,5-trimethylphenyl)sulfonylpiperazine
684226-34-4 [RN]
AC1M5353
AGN-PC-0KEFQ8
AKOS002286169
AP-263/40917793
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 501.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.0±3.0 kJ/mol
Flash Point: 257.2±32.9 °C
Index of Refraction: 1.596
Molar Refractivity: 103.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 531.34
ACD/KOC (pH 5.5): 2697.38
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 867.32
ACD/KOC (pH 7.4): 4403.02
Polar Surface Area: 49 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 303.0±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-009  (Modified Grain method)
    Subcooled liquid VP: 8.12E-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):  22.29
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5397 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.41E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.201E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -8.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6637
   Biowin2 (Non-Linear Model)     :   0.3155
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9496  (months      )
   Biowin4 (Primary Survey Model) :   2.8418  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2341
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2913
 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):  1.08E-005 Pa (8.12E-008 mm Hg)
  Log Koa (Koawin est  ): 12.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.277 
       Octanol/air (Koa) model:  0.895 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.909 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.1581 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.017 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.61E+005
      Log Koc:  5.417 

 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 = 2.366 (BCF = 232.3)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  6.41E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.729E+007  hours   (7.206E+005 days)
    Half-Life from Model Lake : 1.887E+008  hours   (7.861E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       0.0043          2.03         1000       
   Water     8.89            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  2.54            1.3e+004     0          
     Persistence Time: 2.76e+003 hr




                    

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