ChemSpider 2D Image | N-Benzyl-N-[4-(4-phenyl-piperazine-1-carbonyl)-phenyl]-methanesulfonamide | C25H27N3O3S

N-Benzyl-N-[4-(4-phenyl-piperazine-1-carbonyl)-phenyl]-methanesulfonamide

  • Molecular FormulaC25H27N3O3S
  • Average mass449.565 Da
  • Monoisotopic mass449.177307 Da
  • ChemSpider ID943930

More details:

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

Methanesulfonamide, N-(phenylmethyl)-N-[4-[(4-phenyl-1-piperazinyl)carbonyl]phenyl]- [ACD/Index Name]
N-Benzyl-N-[4-(4-phenyl-piperazine-1-carbonyl)-phenyl]-methanesulfonamide
N-Benzyl-N-{4-[(4-phenyl-1-piperazinyl)carbonyl]phenyl}methanesulfonamide [ACD/IUPAC Name]
N-Benzyl-N-{4-[(4-phényl-1-pipérazinyl)carbonyl]phényl}méthanesulfonamide [French] [ACD/IUPAC Name]
N-Benzyl-N-{4-[(4-phenyl-1-piperazinyl)carbonyl]phenyl}methansulfonamid [German] [ACD/IUPAC Name]
N-BENZYL-N-[4-(4-PHENYLPIPERAZINE-1-CARBONYL)PHENYL]METHANESULFONAMIDE
N-benzyl-N-{4-[(4-phenylpiperazin-1-yl)carbonyl]phenyl}methanesulfonamide

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

BAS 00845329 [DBID]
BIM-0029119.P001 [DBID]
CBMicro_029403 [DBID]
EU-0046184 [DBID]
ZINC00839759 [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: 663.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.5±3.0 kJ/mol
Flash Point: 354.8±34.3 °C
Index of Refraction: 1.648
Molar Refractivity: 127.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 311.39
ACD/KOC (pH 5.5): 2118.81
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 311.95
ACD/KOC (pH 7.4): 2122.63
Polar Surface Area: 69 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 58.0±3.0 dyne/cm
Molar Volume: 349.5±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-013  (Modified Grain method)
    Subcooled liquid VP: 5.06E-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):  0.7066
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.66246 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.072E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -12.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7946
   Biowin2 (Non-Linear Model)     :   0.6663
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9407  (months      )
   Biowin4 (Primary Survey Model) :   3.1263  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4449
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2733
 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):  6.75E-009 Pa (5.06E-011 mm Hg)
  Log Koa (Koawin est  ): 16.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  445 
       Octanol/air (Koa) model:  1.83E+004 
   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 = 218.2540 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.588 Hrs
   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    :  2.097E+005
      Log Koc:  5.322 

 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 = 2.300 (BCF = 199.3)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.775E+011  hours   (1.989E+010 days)
    Half-Life from Model Lake : 5.209E+012  hours   (2.17E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       0.000382        1.18         1000       
   Water     8.67            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.03            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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