ChemSpider 2D Image | N-{2-[4-(2-Methoxyphenyl)-1-piperazinyl]cyclohexyl}benzenesulfonamide | C23H31N3O3S

N-{2-[4-(2-Methoxyphenyl)-1-piperazinyl]cyclohexyl}benzenesulfonamide

  • Molecular FormulaC23H31N3O3S
  • Average mass429.576 Da
  • Monoisotopic mass429.208618 Da
  • ChemSpider ID20304221

More details:

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

Benzenesulfonamide, N-[2-[4-(2-methoxyphenyl)-1-piperazinyl]cyclohexyl]- [ACD/Index Name]
N-{2-[4-(2-Methoxyphenyl)-1-piperazinyl]cyclohexyl}benzenesulfonamide [ACD/IUPAC Name]
N-{2-[4-(2-Méthoxyphényl)-1-pipérazinyl]cyclohexyl}benzènesulfonamide [French] [ACD/IUPAC Name]
N-{2-[4-(2-Methoxyphenyl)-1-piperazinyl]cyclohexyl}benzolsulfonamid [German] [ACD/IUPAC Name]
891016-02-7 [RN]
MFCD14811190
N-(2-[4-(2-Methoxyphenyl)-1-piperazinyl]cyclohexyl)benzenesulfonamide
N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl}benzenesulfonamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 589.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 87.9±3.0 kJ/mol
Flash Point: 310.2±32.9 °C
Index of Refraction: 1.629
Molar Refractivity: 120.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 8.20
ACD/KOC (pH 5.5): 48.93
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 260.06
ACD/KOC (pH 7.4): 1552.10
Polar Surface Area: 70 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 58.1±5.0 dyne/cm
Molar Volume: 338.4±5.0 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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.83E-012  (Modified Grain method)
    Subcooled liquid VP: 1.32E-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):  7.292
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.652 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.294E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -11.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3925
   Biowin2 (Non-Linear Model)     :   0.0296
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7041  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7340  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2832
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7371
 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):  1.76E-007 Pa (1.32E-009 mm Hg)
  Log Koa (Koawin est  ): 15.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17 
       Octanol/air (Koa) model:  1.95E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 296.9973 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.930 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8237
      Log Koc:  3.916 

 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 = 2.408 (BCF = 255.7)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.601E+010  hours   (1.5E+009 days)
    Half-Life from Model Lake : 3.928E+011  hours   (1.637E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       5.95e-005       0.864        1000       
   Water     4.03            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  1.92            3.89e+004    0          
     Persistence Time: 8.11e+003 hr

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