ChemSpider 2D Image | (5-{[4-(5-Chloro-2-methylphenyl)-1-piperazinyl]sulfonyl}-2-methoxyphenyl)(4-morpholinyl)methanone | C23H28ClN3O5S

(5-{[4-(5-Chloro-2-methylphenyl)-1-piperazinyl]sulfonyl}-2-methoxyphenyl)(4-morpholinyl)methanone

  • Molecular FormulaC23H28ClN3O5S
  • Average mass494.004 Da
  • Monoisotopic mass493.143829 Da
  • ChemSpider ID17528537

More details:

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

(5-{[4-(5-Chlor-2-methylphenyl)-1-piperazinyl]sulfonyl}-2-methoxyphenyl)(4-morpholinyl)methanon [German] [ACD/IUPAC Name]
(5-{[4-(5-Chloro-2-methylphenyl)-1-piperazinyl]sulfonyl}-2-methoxyphenyl)(4-morpholinyl)methanone [ACD/IUPAC Name]
(5-{[4-(5-Chloro-2-méthylphényl)-1-pipérazinyl]sulfonyl}-2-méthoxyphényl)(4-morpholinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, [5-[[4-(5-chloro-2-methylphenyl)-1-piperazinyl]sulfonyl]-2-methoxyphenyl]-4-morpholinyl- [ACD/Index Name]
(5-{[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl}-2-methoxyphenyl)(morpholin-4-yl)methanone
[5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]-morpholin-4-ylmethanone
{5-[4-(5-Chloro-2-methyl-phenyl)-piperazine-1-sulfonyl]-2-methoxy-phenyl}-morpholin-4-yl-methanone
4-(5-{[4-(5-CHLORO-2-METHYLPHENYL)PIPERAZIN-1-YL]SULFONYL}-2-METHOXYBENZOYL)MORPHOLINE
4-{5-[4-(5-CHLORO-2-METHYLPHENYL)PIPERAZIN-1-YLSULFONYL]-2-METHOXYBENZOYL}MORPHOLINE
905805-91-6 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 705.0±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 103.2±3.0 kJ/mol
    Flash Point: 380.2±35.7 °C
    Index of Refraction: 1.607
    Molar Refractivity: 127.2±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.08
    ACD/LogD (pH 5.5): 3.16
    ACD/BCF (pH 5.5): 147.20
    ACD/KOC (pH 5.5): 1220.17
    ACD/LogD (pH 7.4): 3.19
    ACD/BCF (pH 7.4): 155.63
    ACD/KOC (pH 7.4): 1290.08
    Polar Surface Area: 88 Å2
    Polarizability: 50.4±0.5 10-24cm3
    Surface Tension: 53.3±3.0 dyne/cm
    Molar Volume: 368.4±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.26E-014  (Modified Grain method)
    Subcooled liquid VP: 1.65E-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):  7.18
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.097 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.10E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.951E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -16.429  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.819
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1741
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4502  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8859  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2639
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2722
 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):  2.2E-009 Pa (1.65E-011 mm Hg)
  Log Koa (Koawin est  ): 18.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E+003 
       Octanol/air (Koa) model:  1.62E+006 
   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 = 230.0946 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.558 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    :  3152
      Log Koc:  3.499 

 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 = 1.137 (BCF = 13.7)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  9.1E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.43E+015  hours   (5.958E+013 days)
    Half-Life from Model Lake :  1.56E+016  hours   (6.5E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       2.96e-007       1.12         1000       
   Water     14.2            4.32e+003    1000       
   Soil      85.7            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 4.29e+003 hr

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