ChemSpider 2D Image | 1-Cyclohexyl-4-[1-(2-naphthylsulfonyl)-2-propanyl]piperazine | C23H32N2O2S

1-Cyclohexyl-4-[1-(2-naphthylsulfonyl)-2-propanyl]piperazine

  • Molecular FormulaC23H32N2O2S
  • Average mass400.577 Da
  • Monoisotopic mass400.218445 Da
  • ChemSpider ID7828640

More details:






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

1-Cyclohexyl-4-[1-(2-naphthylsulfonyl)-2-propanyl]piperazin [German] [ACD/IUPAC Name]
1-Cyclohexyl-4-[1-(2-naphthylsulfonyl)-2-propanyl]piperazine [ACD/IUPAC Name]
1-Cyclohexyl-4-[1-(2-naphthylsulfonyl)propan-2-yl]piperazine
1-Cyclohexyl-4-[1-(2-naphtylsulfonyl)-2-propanyl]pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-cyclohexyl-4-[1-methyl-2-(2-naphthalenylsulfonyl)ethyl]- [ACD/Index Name]
1-cyclohexyl-4-(1-naphthalen-2-ylsulfonylpropan-2-yl)piperazine
1-cyclohexyl-4-[1-(naphthalen-2-ylsulfonyl)propan-2-yl]piperazine
1-Cyclohexyl-4-[1-methyl-2-(naphthalene-2-sulfonyl)-ethyl]-piperazine
2-(4-cyclohexyl-1-piperazinyl)propyl 2-naphthyl sulfone
669716-44-3 [RN]

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

AP-853/42656154 [DBID]
MLS000547572 [DBID]
SMR000115683 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 590.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.1±3.0 kJ/mol
    Flash Point: 310.9±30.1 °C
    Index of Refraction: 1.602
    Molar Refractivity: 117.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.85
    ACD/LogD (pH 5.5): 1.70
    ACD/BCF (pH 5.5): 3.47
    ACD/KOC (pH 5.5): 20.45
    ACD/LogD (pH 7.4): 3.38
    ACD/BCF (pH 7.4): 166.40
    ACD/KOC (pH 7.4): 980.81
    Polar Surface Area: 49 Å2
    Polarizability: 46.4±0.5 10-24cm3
    Surface Tension: 48.2±3.0 dyne/cm
    Molar Volume: 341.1±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) =  3.71
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  524.27  (Adapted Stein & Brown method)
        Melting Pt (deg C):  223.94  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.92E-011  (Modified Grain method)
        Subcooled liquid VP: 6.64E-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):  21.08
           log Kow used: 3.71 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  222.51 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.62E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.230E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.71  (KowWin est)
      Log Kaw used:  -11.639  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.349
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1463
       Biowin2 (Non-Linear Model)     :   0.0008
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8043  (months      )
       Biowin4 (Primary Survey Model) :   2.6938  (weeks-months)
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.4026
       Biowin6 (MITI Non-Linear Model):   0.0005
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -3.2417
     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):  8.85E-007 Pa (6.64E-009 mm Hg)
      Log Koa (Koawin est  ): 15.349
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.39 
           Octanol/air (Koa) model:  548 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.992 
           Mackay model           :  0.996 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 245.0348 E-12 cm3/molecule-sec
          Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.524 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.389E+005
          Log Koc:  5.378 
    
     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 = 2.155 (BCF = 142.9)
           log Kow used: 3.71 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.62E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.085E+010  hours   (8.688E+008 days)
        Half-Life from Model Lake : 2.275E+011  hours   (9.478E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              18.76  percent
        Total biodegradation:        0.23  percent
        Total sludge adsorption:    18.53  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       5.28e-005       1.05         1000       
       Water     8.88            1.44e+003    1000       
       Soil      89.8            2.88e+003    1000       
       Sediment  1.3             1.3e+004     0          
         Persistence Time: 2.87e+003 hr
    
    
    
    
                        

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