ChemSpider 2D Image | 1-{[4-(2-Methyl-2-propanyl)phenyl]sulfonyl}-4-phenylpiperazine | C20H26N2O2S

1-{[4-(2-Methyl-2-propanyl)phenyl]sulfonyl}-4-phenylpiperazine

  • Molecular FormulaC20H26N2O2S
  • Average mass358.498 Da
  • Monoisotopic mass358.171509 Da
  • ChemSpider ID872805

More details:






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

1-{[4-(2-Methyl-2-propanyl)phenyl]sulfonyl}-4-phenylpiperazin [German] [ACD/IUPAC Name]
1-{[4-(2-Methyl-2-propanyl)phenyl]sulfonyl}-4-phenylpiperazine [ACD/IUPAC Name]
1-{[4-(2-Méthyl-2-propanyl)phényl]sulfonyl}-4-phénylpipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[[4-(1,1-dimethylethyl)phenyl]sulfonyl]-4-phenyl- [ACD/Index Name]
1-((4-(tert-butyl)phenyl)sulfonyl)-4-phenylpiperazine
1-(4-tert-Butyl-benzenesulfonyl)-4-phenyl-piperazine
1-(4-TERT-BUTYLBENZENESULFONYL)-4-PHENYLPIPERAZINE
1-(4-tert-butylphenyl)sulfonyl-4-phenylpiperazine
1-[(4-tert-butylphenyl)sulfonyl]-4-phenylpiperazine
1-{[4-(tert-butyl)phenyl]sulfonyl}-4-phenylpiperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12910389 [DBID]
BIM-0017882.P001 [DBID]
CBMicro_017822 [DBID]
ZINC00670614 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 499.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 256.0±31.5 °C
Index of Refraction: 1.587
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: 4.40
ACD/LogD (pH 5.5): 4.23
ACD/BCF (pH 5.5): 914.97
ACD/KOC (pH 5.5): 4297.96
ACD/LogD (pH 7.4): 4.33
ACD/BCF (pH 7.4): 1145.34
ACD/KOC (pH 7.4): 5380.06
Polar Surface Area: 49 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 306.7±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-009  (Modified Grain method)
    Subcooled liquid VP: 1.58E-007 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):  0.5614
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1649 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.975E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -6.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3158
   Biowin2 (Non-Linear Model)     :   0.0144
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9620  (months      )
   Biowin4 (Primary Survey Model) :   2.8940  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2175
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9325
 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):  2.11E-005 Pa (1.58E-007 mm Hg)
  Log Koa (Koawin est  ): 11.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  0.0785 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.837 
       Mackay model           :  0.919 
       Octanol/air (Koa) model:  0.863 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.7111 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.673 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.878 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.179E+004
      Log Koc:  4.714 

 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 = 2.899 (BCF = 792)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  3.58E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.097E+005  hours   (1.29E+004 days)
    Half-Life from Model Lake : 3.378E+006  hours   (1.408E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       0.0248          1.35         1000       
   Water     10.1            1.44e+003    1000       
   Soil      75.2            2.88e+003    1000       
   Sediment  14.7            1.3e+004     0          
     Persistence Time: 2.12e+003 hr




                    

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