ChemSpider 2D Image | N-[(4-benzylpiperazino)carbonyl]-4-methylbenzenesulfonamide | C19H23N3O3S

N-[(4-benzylpiperazino)carbonyl]-4-methylbenzenesulfonamide

  • Molecular FormulaC19H23N3O3S
  • Average mass373.469 Da
  • Monoisotopic mass373.146027 Da
  • ChemSpider ID2089282

More details:

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

1-Piperazinecarboxamide, N-[(4-methylphenyl)sulfonyl]-4-(phenylmethyl)- [ACD/Index Name]
4-Benzyl-N-[(4-methylphenyl)sulfonyl]-1-piperazincarboxamid [German] [ACD/IUPAC Name]
4-Benzyl-N-[(4-methylphenyl)sulfonyl]-1-piperazinecarboxamide [ACD/IUPAC Name]
4-Benzyl-N-[(4-méthylphényl)sulfonyl]-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
N-[(4-benzylpiperazino)carbonyl]-4-methylbenzenesulfonamide
349423-54-7 [RN]
4-benzyl-N-(4-methylbenzenesulfonyl)piperazine-1-carboxamide
MFCD01251531 [MDL number]
MS-8320
N-((4-METHYLPHENYL)SULFONYL)(4-BENZYLPIPERAZINYL)FORMAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0000995.P001 [DBID]
CBMicro_001051 [DBID]

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: 1.615
Molar Refractivity: 102.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 3.13
ACD/KOC (pH 5.5): 34.88
ACD/LogD (pH 7.4): 0.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.59
Polar Surface Area: 78 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 292.9±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.58E-012  (Modified Grain method)
    Subcooled liquid VP: 1.43E-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):  37.04
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.161 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.57E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.006E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -12.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5472
   Biowin2 (Non-Linear Model)     :   0.1051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0662  (months      )
   Biowin4 (Primary Survey Model) :   2.9573  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3451
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7386
 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):  1.91E-007 Pa (1.43E-009 mm Hg)
  Log Koa (Koawin est  ): 15.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.7 
       Octanol/air (Koa) model:  297 
   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 = 113.5439 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.130 Hrs
   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    :  6.215E+004
      Log Koc:  4.793 

 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 = 1.176 (BCF = 15)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  5.57E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.031E+011  hours   (8.464E+009 days)
    Half-Life from Model Lake : 2.216E+012  hours   (9.233E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       3.19e-005       2.26         1000       
   Water     15.4            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  0.118           1.3e+004     0          
     Persistence Time: 2.32e+003 hr

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