ChemSpider 2D Image | Cyclobutyl(4-{[4-(2-methyl-2-propanyl)phenyl]sulfonyl}-1-piperazinyl)methanone | C19H28N2O3S

Cyclobutyl(4-{[4-(2-methyl-2-propanyl)phenyl]sulfonyl}-1-piperazinyl)methanone

  • Molecular FormulaC19H28N2O3S
  • Average mass364.502 Da
  • Monoisotopic mass364.182068 Da
  • ChemSpider ID7723825

More details:

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

Cyclobutyl(4-{[4-(2-methyl-2-propanyl)phenyl]sulfonyl}-1-piperazinyl)methanon [German] [ACD/IUPAC Name]
Cyclobutyl(4-{[4-(2-methyl-2-propanyl)phenyl]sulfonyl}-1-piperazinyl)methanone [ACD/IUPAC Name]
Cyclobutyl(4-{[4-(2-méthyl-2-propanyl)phényl]sulfonyl}-1-pipérazinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, cyclobutyl[4-[[4-(1,1-dimethylethyl)phenyl]sulfonyl]-1-piperazinyl]- [ACD/Index Name]
[4-(4-tert-Butyl-benzenesulfonyl)-piperazin-1-yl]-cyclobutyl-methanone
{4-[(4-tert-butylphenyl)sulfonyl]piperazin-1-yl}(cyclobutyl)methanone
1-(4-TERT-BUTYLBENZENESULFONYL)-4-CYCLOBUTANECARBONYLPIPERAZINE
1-[(4-tert-butylphenyl)sulfonyl]-4-(cyclobutylcarbonyl)piperazine
923700-88-3 [RN]
MFCD08499339

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

ZINC08315819 [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: 528.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 273.3±32.9 °C
Index of Refraction: 1.576
Molar Refractivity: 99.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 206.13
ACD/KOC (pH 5.5): 1577.83
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 206.13
ACD/KOC (pH 7.4): 1577.83
Polar Surface Area: 66 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 300.8±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.62E-010  (Modified Grain method)
    Subcooled liquid VP: 5.6E-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):  7.607
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.174E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -10.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.333
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6002
   Biowin2 (Non-Linear Model)     :   0.2316
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1273  (months      )
   Biowin4 (Primary Survey Model) :   3.3738  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0066
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4871
 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):  7.47E-006 Pa (5.6E-008 mm Hg)
  Log Koa (Koawin est  ): 13.333
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.402 
       Octanol/air (Koa) model:  5.28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.936 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.7297 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.530 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.291E+004
      Log Koc:  4.633 

 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 = 1.845 (BCF = 70.02)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.818E+008  hours   (2.008E+007 days)
    Half-Life from Model Lake : 5.256E+009  hours   (2.19E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.000256        5.06         1000       
   Water     9.62            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.513           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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