ChemSpider 2D Image | N-[3-(Diethylsulfamoyl)-4-methylphenyl]-2-[4-(2-hydroxyphenyl)-1-piperazinyl]propanamide | C24H34N4O4S

N-[3-(Diethylsulfamoyl)-4-methylphenyl]-2-[4-(2-hydroxyphenyl)-1-piperazinyl]propanamide

  • Molecular FormulaC24H34N4O4S
  • Average mass474.616 Da
  • Monoisotopic mass474.230072 Da
  • ChemSpider ID4017641

More details:

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

1-Piperazineacetamide, N-[3-[(diethylamino)sulfonyl]-4-methylphenyl]-4-(2-hydroxyphenyl)-α-methyl- [ACD/Index Name]
N-[3-(Diethylsulfamoyl)-4-methylphenyl]-2-[4-(2-hydroxyphenyl)-1-piperazinyl]propanamid [German] [ACD/IUPAC Name]
N-[3-(Diethylsulfamoyl)-4-methylphenyl]-2-[4-(2-hydroxyphenyl)-1-piperazinyl]propanamide [ACD/IUPAC Name]
N-[3-(Diéthylsulfamoyl)-4-méthylphényl]-2-[4-(2-hydroxyphényl)-1-pipérazinyl]propanamide [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.606
Molar Refractivity: 130.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 16.85
ACD/KOC (pH 5.5): 150.52
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 107.60
ACD/KOC (pH 7.4): 961.31
Polar Surface Area: 102 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 379.1±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  663.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-016  (Modified Grain method)
    Subcooled liquid VP: 9.13E-014 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):  0.8039
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.277 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.22E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.390E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -18.763  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.403
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4917
   Biowin2 (Non-Linear Model)     :   0.0180
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5680  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7636  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4514
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6732
 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):  1.22E-011 Pa (9.13E-014 mm Hg)
  Log Koa (Koawin est  ): 22.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46E+005 
       Octanol/air (Koa) model:  6.21E+009 
   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 = 244.9279 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
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.024E+005
      Log Koc:  5.605 

 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 = 2.106 (BCF = 127.6)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.22E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.023E+017  hours   (1.259E+016 days)
    Half-Life from Model Lake : 3.297E+018  hours   (1.374E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       1.52e-007       1.05         1000       
   Water     4.53            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.728           3.89e+004    0          
     Persistence Time: 7.76e+003 hr

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