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Search term: MF = 'C_{21}H_{25}N_{3}O_{4}S'
ChemSpider 2D Image | [4-(4-Morpholinylsulfonyl)phenyl](4-phenyl-1-piperazinyl)methanone | C21H25N3O4S

[4-(4-Morpholinylsulfonyl)phenyl](4-phenyl-1-piperazinyl)methanone

  • Molecular FormulaC21H25N3O4S
  • Average mass415.506 Da
  • Monoisotopic mass415.156586 Da
  • ChemSpider ID981741

More details:

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

[4-(4-Morpholinylsulfonyl)phenyl](4-phenyl-1-piperazinyl)methanon [German] [ACD/IUPAC Name]
[4-(4-Morpholinylsulfonyl)phenyl](4-phenyl-1-piperazinyl)methanone [ACD/IUPAC Name]
[4-(4-Morpholinylsulfonyl)phényl](4-phényl-1-pipérazinyl)méthanone [French] [ACD/IUPAC Name]
[4-(morpholin-4-ylsulfonyl)phenyl](4-phenylpiperazin-1-yl)methanone
[4-(Morpholine-4-sulfonyl)-phenyl]-(4-phenyl-piperazin-1-yl)-methanone
Methanone, [4-(4-morpholinylsulfonyl)phenyl](4-phenyl-1-piperazinyl)- [ACD/Index Name]
(4-(morpholinosulfonyl)phenyl)(4-phenylpiperazin-1-yl)methanone
(4-morpholin-4-ylsulfonylphenyl)-(4-phenylpiperazin-1-yl)methanone
112632-96-9 [RN]
326007-49-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/37351001 [DBID]
BAS 03353081 [DBID]
BIM-0002787.P001 [DBID]
CBMicro_002871 [DBID]
EU-0072991 [DBID]
MLS000111714 [DBID]
SMR000107636 [DBID]
ZINC00908916 [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: 632.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.5±3.0 kJ/mol
    Flash Point: 336.4±34.3 °C
    Index of Refraction: 1.622
    Molar Refractivity: 111.4±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.94
    ACD/LogD (pH 5.5): 1.68
    ACD/BCF (pH 5.5): 11.11
    ACD/KOC (pH 5.5): 194.98
    ACD/LogD (pH 7.4): 1.68
    ACD/BCF (pH 7.4): 11.14
    ACD/KOC (pH 7.4): 195.39
    Polar Surface Area: 79 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 55.1±3.0 dyne/cm
    Molar Volume: 316.2±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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-012  (Modified Grain method)
    Subcooled liquid VP: 4.22E-010 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):  275
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1152.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.380E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -15.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3354
   Biowin2 (Non-Linear Model)     :   0.0171
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9853  (months      )
   Biowin4 (Primary Survey Model) :   3.1608  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2490
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6647
 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):  5.63E-008 Pa (4.22E-010 mm Hg)
  Log Koa (Koawin est  ): 16.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  53.3 
       Octanol/air (Koa) model:  4.11E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 267.5422 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.785 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    :  1620
      Log Koc:  3.209 

 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 = 0.157 (BCF = 1.435)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.348E+013  hours   (2.645E+012 days)
    Half-Life from Model Lake : 6.925E+014  hours   (2.886E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       6.77e-007       0.96         1000       
   Water     41.8            1.44e+003    1000       
   Soil      58.1            2.88e+003    1000       
   Sediment  0.0917          1.3e+004     0          
     Persistence Time: 1.32e+003 hr

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