ChemSpider 2D Image | 1-[(5-Bromo-2-methoxy-4-methylphenyl)sulfonyl]-3-methylpiperidine | C14H20BrNO3S

1-[(5-Bromo-2-methoxy-4-methylphenyl)sulfonyl]-3-methylpiperidine

  • Molecular FormulaC14H20BrNO3S
  • Average mass362.283 Da
  • Monoisotopic mass361.034729 Da
  • ChemSpider ID4960730

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

1-[(5-Brom-2-methoxy-4-methylphenyl)sulfonyl]-3-methylpiperidin [German] [ACD/IUPAC Name]
1-[(5-Bromo-2-methoxy-4-methylphenyl)sulfonyl]-3-methylpiperidine [ACD/IUPAC Name]
1-[(5-Bromo-2-méthoxy-4-méthylphényl)sulfonyl]-3-méthylpipéridine [French] [ACD/IUPAC Name]
Piperidine, 1-[(5-bromo-2-methoxy-4-methylphenyl)sulfonyl]-3-methyl- [ACD/Index Name]
1-(5-Bromo-2-methoxy-4-methylbenzenesulfonyl)-3-methylpiperidine
1-(5-bromo-2-methoxy-4-methylphenyl)sulfonyl-3-methylpiperidine
4-bromo-5-methyl-2-[(3-methyl-1-piperidinyl)sulfonyl]phenyl methyl ether
5-bromo-2-methoxy-4-methyl-1-[(3-methylpiperidyl)sulfonyl]benzene
794548-39-3 [RN]
AC1O5IAU
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-263/43241400 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 463.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.4±3.0 kJ/mol
    Flash Point: 234.0±31.5 °C
    Index of Refraction: 1.555
    Molar Refractivity: 83.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.62
    ACD/LogD (pH 5.5): 4.13
    ACD/BCF (pH 5.5): 813.45
    ACD/KOC (pH 5.5): 4215.18
    ACD/LogD (pH 7.4): 4.13
    ACD/BCF (pH 7.4): 813.45
    ACD/KOC (pH 7.4): 4215.18
    Polar Surface Area: 55 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 42.4±3.0 dyne/cm
    Molar Volume: 261.2±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.08E-008  (Modified Grain method)
    Subcooled liquid VP: 2.28E-006 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):  1.018
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6046 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.25E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.847E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -5.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6513
   Biowin2 (Non-Linear Model)     :   0.2713
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1296  (months      )
   Biowin4 (Primary Survey Model) :   3.1801  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1464
   Biowin6 (MITI Non-Linear Model):   0.0240
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1483
 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):  0.000304 Pa (2.28E-006 mm Hg)
  Log Koa (Koawin est  ): 9.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00987 
       Octanol/air (Koa) model:  0.00181 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.263 
       Mackay model           :  0.441 
       Octanol/air (Koa) model:  0.127 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.7021 E-12 cm3/molecule-sec
      Half-Life =     0.337 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.049 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.352 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6419
      Log Koc:  3.807 

 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 = 2.645 (BCF = 441.5)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  7.25E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.537E+004  hours   (640.5 days)
    Half-Life from Model Lake : 1.679E+005  hours   (6994 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       0.124           8.1          1000       
   Water     10.8            1.44e+003    1000       
   Soil      81.7            2.88e+003    1000       
   Sediment  7.34            1.3e+004     0          
     Persistence Time: 2.08e+003 hr

    Click to predict properties on the Chemicalize site


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