ChemSpider 2D Image | N-[(4-{[4-(2,5-Dimethylphenyl)-1-piperazinyl]carbonyl}cyclohexyl)methyl]-2-thiophenesulfonamide | C24H33N3O3S2

N-[(4-{[4-(2,5-Dimethylphenyl)-1-piperazinyl]carbonyl}cyclohexyl)methyl]-2-thiophenesulfonamide

  • Molecular FormulaC24H33N3O3S2
  • Average mass475.667 Da
  • Monoisotopic mass475.196320 Da
  • ChemSpider ID13120828

More details:

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

2-Thiophenesulfonamide, N-[[4-[[4-(2,5-dimethylphenyl)-1-piperazinyl]carbonyl]cyclohexyl]methyl]- [ACD/Index Name]
N-[(4-{[4-(2,5-Dimethylphenyl)-1-piperazinyl]carbonyl}cyclohexyl)methyl]-2-thiophenesulfonamide [ACD/IUPAC Name]
N-[(4-{[4-(2,5-Diméthylphényl)-1-pipérazinyl]carbonyl}cyclohexyl)méthyl]-2-thiophènesulfonamide [French] [ACD/IUPAC Name]
N-[(4-{[4-(2,5-Dimethylphenyl)-1-piperazinyl]carbonyl}cyclohexyl)methyl]-2-thiophensulfonamid [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 677.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.5±3.0 kJ/mol
Flash Point: 363.7±34.3 °C
Index of Refraction: 1.595
Molar Refractivity: 130.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 582.00
ACD/KOC (pH 5.5): 3303.64
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 590.09
ACD/KOC (pH 7.4): 3349.53
Polar Surface Area: 106 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 384.6±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.24E-014  (Modified Grain method)
    Subcooled liquid VP: 2.05E-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):  0.07572
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3566 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.38E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.505E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -13.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6353
   Biowin2 (Non-Linear Model)     :   0.1069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6893  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9418  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2968
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9780
 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):  2.73E-009 Pa (2.05E-011 mm Hg)
  Log Koa (Koawin est  ): 18.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E+003 
       Octanol/air (Koa) model:  5.62E+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 = 274.3427 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.071 Min
   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    :  4.635E+005
      Log Koc:  5.666 

 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 = 3.025 (BCF = 1059)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  7.38E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.73E+012  hours   (7.209E+010 days)
    Half-Life from Model Lake : 1.888E+013  hours   (7.865E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       8.91e-005       0.936        1000       
   Water     3.17            4.32e+003    1000       
   Soil      86.1            8.64e+003    1000       
   Sediment  10.7            3.89e+004    0          
     Persistence Time: 9.04e+003 hr

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