ChemSpider 2D Image | Naluzotan | C23H38N4O3S


  • Molecular FormulaC23H38N4O3S
  • Average mass450.638 Da
  • Monoisotopic mass450.266449 Da
  • ChemSpider ID9605731

More details:

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

740873-06-7 [RN]
Acetamide, N-[3-[4-[4-[[(cyclohexylmethyl)sulfonyl]amino]butyl]-1-piperazinyl]phenyl]- [ACD/Index Name]
N-{3-[4-(4-{[(Cyclohexylmethyl)sulfonyl]amino}butyl)-1-piperazinyl]phenyl}acetamid [German] [ACD/IUPAC Name]
N-{3-[4-(4-{[(Cyclohexylmethyl)sulfonyl]amino}butyl)-1-piperazinyl]phenyl}acetamide [ACD/IUPAC Name]
N-{3-[4-(4-{[(Cyclohexylméthyl)sulfonyl]amino}butyl)-1-pipérazinyl]phényl}acétamide [French] [ACD/IUPAC Name]
Naluzotan [French] [INN]
Naluzotán [Spanish] [INN]

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

PRX-00023 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.564
Molar Refractivity: 125.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 1.24
ACD/KOC (pH 5.5): 11.68
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 48.21
ACD/KOC (pH 7.4): 453.48
Polar Surface Area: 90 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 385.3±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-014  (Modified Grain method)
    Subcooled liquid VP: 1.66E-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):  1.114
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  414.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.751E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -15.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.044
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3326
   Biowin2 (Non-Linear Model)     :   0.0058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6395  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8270  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2012
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2535
 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):  2.21E-009 Pa (1.66E-011 mm Hg)
  Log Koa (Koawin est  ): 19.044
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E+003 
       Octanol/air (Koa) model:  2.72E+006 
   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 = 352.6684 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.837 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    :  2.081E+005
      Log Koc:  5.318 

 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 = 2.115 (BCF = 130.3)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.231E+014  hours   (5.127E+012 days)
    Half-Life from Model Lake : 1.342E+015  hours   (5.594E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       1.79e-006       0.728        1000       
   Water     4.49            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.764           3.89e+004    0          
     Persistence Time: 7.79e+003 hr


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