ChemSpider 2D Image | 2-({4-[(4-Isobutylphenyl)sulfonyl]-1-piperazinyl}carbonyl)cyclohexanecarboxylic acid | C22H32N2O5S

2-({4-[(4-Isobutylphenyl)sulfonyl]-1-piperazinyl}carbonyl)cyclohexanecarboxylic acid

  • Molecular FormulaC22H32N2O5S
  • Average mass436.565 Da
  • Monoisotopic mass436.203186 Da
  • ChemSpider ID12789657

More details:

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

2-({4-[(4-Isobutylphenyl)sulfonyl]-1-piperazinyl}carbonyl)cyclohexancarbonsäure [German] [ACD/IUPAC Name]
2-({4-[(4-Isobutylphenyl)sulfonyl]-1-piperazinyl}carbonyl)cyclohexanecarboxylic acid [ACD/IUPAC Name]
2-({4-[(4-Isobutylphenyl)sulfonyl]piperazin-1-yl}carbonyl)cyclohexanecarboxylic acid
Acide 2-({4-[(4-isobutylphényl)sulfonyl]-1-pipérazinyl}carbonyl)cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 2-[[4-[[4-(2-methylpropyl)phenyl]sulfonyl]-1-piperazinyl]carbonyl]- [ACD/Index Name]
2-[(4-{[4-(2-methylpropyl)phenyl]sulfonyl}piperazin-1-yl)carbonyl]cyclohexanecarboxylic acid
2-[4-(4-Isobutyl-benzenesulfonyl)-piperazine-1-carbonyl]-cyclohexanecarboxylic acid
2-{4-[4-(2-METHYLPROPYL)BENZENESULFONYL]PIPERAZINE-1-CARBONYL}CYCLOHEXANE-1-CARBOXYLIC ACID
MFCD06024238

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 642.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.6±3.0 kJ/mol
Flash Point: 342.1±34.3 °C
Index of Refraction: 1.575
Molar Refractivity: 115.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 32.13
ACD/KOC (pH 5.5): 230.49
ACD/LogD (pH 7.4): 0.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.63
Polar Surface Area: 103 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 348.1±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-013  (Modified Grain method)
    Subcooled liquid VP: 8.97E-011 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):  1.835
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.549 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.045E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -14.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.416
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8772
   Biowin2 (Non-Linear Model)     :   0.6728
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4700  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7403  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1688
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2547
 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):  1.2E-008 Pa (8.97E-011 mm Hg)
  Log Koa (Koawin est  ): 18.416
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  251 
       Octanol/air (Koa) model:  6.4E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.1143 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.857 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.632E+004
      Log Koc:  4.213 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.024E+013  hours   (1.677E+012 days)
    Half-Life from Model Lake :  4.39E+014  hours   (1.829E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       3.93e-006       3.72         1000       
   Water     11.6            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.86            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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