ChemSpider 2D Image | 1-(Toluene-4-sulfonyl)-4-(3,4,5-trimethoxy-benzyl)-piperazine | C21H28N2O5S

1-(Toluene-4-sulfonyl)-4-(3,4,5-trimethoxy-benzyl)-piperazine

  • Molecular FormulaC21H28N2O5S
  • Average mass420.522 Da
  • Monoisotopic mass420.171906 Da
  • ChemSpider ID962121

More details:

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

1-(Toluene-4-sulfonyl)-4-(3,4,5-trimethoxy-benzyl)-piperazine
1-[(4-Methylphenyl)sulfonyl]-4-(3,4,5-trimethoxybenzyl)piperazin [German] [ACD/IUPAC Name]
1-[(4-Methylphenyl)sulfonyl]-4-(3,4,5-trimethoxybenzyl)piperazine [ACD/IUPAC Name]
1-[(4-Méthylphényl)sulfonyl]-4-(3,4,5-triméthoxybenzyl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(4-methylphenyl)sulfonyl]-4-[(3,4,5-trimethoxyphenyl)methyl]- [ACD/Index Name]
1-(4-methylphenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
441314-73-4 [RN]
AC1LMK8B
AGN-PC-0K0Y20
MolPort-001-980-781
More...

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

BAS 02500568 [DBID]
BIM-0040598.P001 [DBID]
CBMicro_040552 [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: 543.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.1±3.0 kJ/mol
    Flash Point: 282.2±32.9 °C
    Index of Refraction: 1.573
    Molar Refractivity: 112.9±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.97
    ACD/LogD (pH 5.5): 2.55
    ACD/BCF (pH 5.5): 47.52
    ACD/KOC (pH 5.5): 505.54
    ACD/LogD (pH 7.4): 2.68
    ACD/BCF (pH 7.4): 64.43
    ACD/KOC (pH 7.4): 685.47
    Polar Surface Area: 77 Å2
    Polarizability: 44.7±0.5 10-24cm3
    Surface Tension: 46.6±3.0 dyne/cm
    Molar Volume: 342.4±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-011  (Modified Grain method)
    Subcooled liquid VP: 5E-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):  208.1
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2356 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.253E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -12.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7925
   Biowin2 (Non-Linear Model)     :   0.8944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7658  (months      )
   Biowin4 (Primary Survey Model) :   3.1158  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0771
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3752
 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):  6.67E-007 Pa (5E-009 mm Hg)
  Log Koa (Koawin est  ): 14.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.5 
       Octanol/air (Koa) model:  138 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 320.0471 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.062 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.577E+005
      Log Koc:  5.198 

 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 = 1.147 (BCF = 14.02)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.102E+011  hours   (4.59E+009 days)
    Half-Life from Model Lake : 1.202E+012  hours   (5.007E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       1.73e-005       0.802        1000       
   Water     16              1.44e+003    1000       
   Soil      83.9            2.88e+003    1000       
   Sediment  0.114           1.3e+004     0          
     Persistence Time: 2.28e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement