ChemSpider 2D Image | Methyl {4-[(4-benzyl-1-piperidinyl)sulfonyl]-2-chlorophenoxy}acetate | C21H24ClNO5S

Methyl {4-[(4-benzyl-1-piperidinyl)sulfonyl]-2-chlorophenoxy}acetate

  • Molecular FormulaC21H24ClNO5S
  • Average mass437.937 Da
  • Monoisotopic mass437.106384 Da
  • ChemSpider ID1088892

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

{4-[(4-Benzyl-1-pipéridinyl)sulfonyl]-2-chlorophénoxy}acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[2-chloro-4-[[4-(phenylmethyl)-1-piperidinyl]sulfonyl]phenoxy]-, methyl ester [ACD/Index Name]
Methyl {4-[(4-benzyl-1-piperidinyl)sulfonyl]-2-chlorophenoxy}acetate [ACD/IUPAC Name]
Methyl-{4-[(4-benzyl-1-piperidinyl)sulfonyl]-2-chlorphenoxy}acetat [German] [ACD/IUPAC Name]
[4-(4-Benzyl-piperidine-1-sulfonyl)-2-chloro-phenoxy]-acetic acid methyl ester
708226-97-5 [RN]
methyl {4-[(4-benzylpiperidin-1-yl)sulfonyl]-2-chlorophenoxy}acetate
methyl 2-(4-((4-benzylpiperidin-1-yl)sulfonyl)-2-chlorophenoxy)acetate
methyl 2-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-chlorophenoxy]acetate
METHYL 2-[4-(4-BENZYLPIPERIDIN-1-YLSULFONYL)-2-CHLOROPHENOXY]ACETATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01121892 [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: 569.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.4±3.0 kJ/mol
    Flash Point: 298.2±32.9 °C
    Index of Refraction: 1.583
    Molar Refractivity: 112.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.08
    ACD/LogD (pH 5.5): 5.07
    ACD/BCF (pH 5.5): 4193.87
    ACD/KOC (pH 5.5): 13635.19
    ACD/LogD (pH 7.4): 5.07
    ACD/BCF (pH 7.4): 4193.87
    ACD/KOC (pH 7.4): 13635.19
    Polar Surface Area: 81 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 50.3±3.0 dyne/cm
    Molar Volume: 335.5±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-011  (Modified Grain method)
    Subcooled liquid VP: 3.99E-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):  0.1413
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.070248 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.077E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -8.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8455
   Biowin2 (Non-Linear Model)     :   0.9701
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0540  (months      )
   Biowin4 (Primary Survey Model) :   3.2930  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1056
   Biowin6 (MITI Non-Linear Model):   0.0114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3776
 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):  5.32E-007 Pa (3.99E-009 mm Hg)
  Log Koa (Koawin est  ): 12.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.64 
       Octanol/air (Koa) model:  2.28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.1242 E-12 cm3/molecule-sec
      Half-Life =     0.288 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.457 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.162E+004
      Log Koc:  4.912 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.452E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.802  days   
  Kb Half-Life at pH 7:      18.017  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.996 (BCF = 990.3)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.381E+006  hours   (3.075E+005 days)
    Half-Life from Model Lake : 8.052E+007  hours   (3.355E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       0.072           6.91         1000       
   Water     8.5             1.44e+003    1000       
   Soil      74.8            2.88e+003    1000       
   Sediment  16.7            1.3e+004     0          
     Persistence Time: 2.52e+003 hr

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