ChemSpider 2D Image | (4-Phenyl-1-piperazinyl)[4-(1-pyrrolidinylsulfonyl)phenyl]methanone | C21H25N3O3S

(4-Phenyl-1-piperazinyl)[4-(1-pyrrolidinylsulfonyl)phenyl]methanone

  • Molecular FormulaC21H25N3O3S
  • Average mass399.507 Da
  • Monoisotopic mass399.161652 Da
  • ChemSpider ID926577

More details:

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

(4-Phenyl-1-piperazinyl)[4-(1-pyrrolidinylsulfonyl)phenyl]methanon [German] [ACD/IUPAC Name]
(4-Phenyl-1-piperazinyl)[4-(1-pyrrolidinylsulfonyl)phenyl]methanone [ACD/IUPAC Name]
(4-Phényl-1-pipérazinyl)[4-(1-pyrrolidinylsulfonyl)phényl]méthanone [French] [ACD/IUPAC Name]
(4-Phenyl-piperazin-1-yl)-[4-(pyrrolidine-1-sulfonyl)-phenyl]-methanone
Methanone, (4-phenyl-1-piperazinyl)[4-(1-pyrrolidinylsulfonyl)phenyl]- [ACD/Index Name]
(4-phenylpiperazin-1-yl)(4-(pyrrolidin-1-ylsulfonyl)phenyl)methanone
(4-phenylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
(4-phenylpiperazin-1-yl)[4-(pyrrolidin-1-ylsulfonyl)phenyl]methanone
112632-96-9 [RN]
1-phenyl-4-[4-(1-pyrrolidinylsulfonyl)benzoyl]piperazine
More...

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

AF-399/37351002 [DBID]
BAS 06978790 [DBID]
BIM-0002525.P001 [DBID]
CBMicro_002432 [DBID]
ZINC00804514 [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: 607.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.3±3.0 kJ/mol
    Flash Point: 321.3±34.3 °C
    Index of Refraction: 1.632
    Molar Refractivity: 109.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.66
    ACD/LogD (pH 5.5): 2.34
    ACD/BCF (pH 5.5): 35.00
    ACD/KOC (pH 5.5): 443.23
    ACD/LogD (pH 7.4): 2.34
    ACD/BCF (pH 7.4): 35.07
    ACD/KOC (pH 7.4): 444.11
    Polar Surface Area: 69 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 56.1±3.0 dyne/cm
    Molar Volume: 307.4±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.36E-012  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  29.22
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.883 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.643E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -13.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6903
   Biowin2 (Non-Linear Model)     :   0.4021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0293  (months      )
   Biowin4 (Primary Survey Model) :   3.1937  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2028
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4074
 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):  1.44E-007 Pa (1.08E-009 mm Hg)
  Log Koa (Koawin est  ): 15.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.8 
       Octanol/air (Koa) model:  661 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.2074 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.616 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    :  1.614E+004
      Log Koc:  4.208 

 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 = 1.124 (BCF = 13.32)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.494E+011  hours   (2.289E+010 days)
    Half-Life from Model Lake : 5.994E+012  hours   (2.497E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       1.68e-005       1.23         1000       
   Water     16.4            1.44e+003    1000       
   Soil      83.5            2.88e+003    1000       
   Sediment  0.111           1.3e+004     0          
     Persistence Time: 2.25e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement