ChemSpider 2D Image | 1-(3,4-dimethoxyphenyl)sulfonyl-4-(2,6-dimethylphenyl)piperazine | C20H26N2O4S

1-(3,4-dimethoxyphenyl)sulfonyl-4-(2,6-dimethylphenyl)piperazine

  • Molecular FormulaC20H26N2O4S
  • Average mass390.496 Da
  • Monoisotopic mass390.161316 Da
  • ChemSpider ID1060065

More details:

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

1-(3,4-dimethoxyphenyl)sulfonyl-4-(2,6-dimethylphenyl)piperazine
1-[(3,4-Dimethoxyphenyl)sulfonyl]-4-(2,6-dimethylphenyl)piperazin [German] [ACD/IUPAC Name]
1-[(3,4-Dimethoxyphenyl)sulfonyl]-4-(2,6-dimethylphenyl)piperazine [ACD/IUPAC Name]
1-[(3,4-Diméthoxyphényl)sulfonyl]-4-(2,6-diméthylphényl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(3,4-dimethoxyphenyl)sulfonyl]-4-(2,6-dimethylphenyl)- [ACD/Index Name]
1-(3,4-Dimethoxy-benzenesulfonyl)-4-(2,6-dimethyl-phenyl)-piperazine
682762-62-5 [RN]

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

A3005/0126580 [DBID]
MLS000115856 [DBID]
SMR000092865 [DBID]
ZINC01074475 [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: 543.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 282.6±32.9 °C
Index of Refraction: 1.579
Molar Refractivity: 106.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.42
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 69.35
ACD/KOC (pH 5.5): 499.81
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 246.49
ACD/KOC (pH 7.4): 1776.35
Polar Surface Area: 67 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 320.6±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-010  (Modified Grain method)
    Subcooled liquid VP: 2E-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):  3.569
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5842 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.91E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.721E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -9.617  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.117
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7295
   Biowin2 (Non-Linear Model)     :   0.7092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8155  (months      )
   Biowin4 (Primary Survey Model) :   3.0135  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0680
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8381
 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):  2.67E-006 Pa (2E-008 mm Hg)
  Log Koa (Koawin est  ): 13.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13 
       Octanol/air (Koa) model:  3.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 244.6673 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.525 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.026E+004
      Log Koc:  4.011 

 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 = 1.998 (BCF = 99.52)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  5.91E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.958E+008  hours   (8.157E+006 days)
    Half-Life from Model Lake : 2.136E+009  hours   (8.898E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.00171         1.05         1000       
   Water     9.49            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.817           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

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