ChemSpider 2D Image | 1-(5-bromo-2-methylbenzenesulfonyl)-4-methylpiperidine | C13H18BrNO2S

1-(5-bromo-2-methylbenzenesulfonyl)-4-methylpiperidine

  • Molecular FormulaC13H18BrNO2S
  • Average mass332.257 Da
  • Monoisotopic mass331.024139 Da
  • ChemSpider ID694880

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

1-(5-bromo-2-methylbenzenesulfonyl)-4-methylpiperidine
1-(5-Bromo-2-methyl-benzenesulfonyl)-4-methyl-piperidine
1-[(5-Brom-2-methylphenyl)sulfonyl]-4-methylpiperidin [German] [ACD/IUPAC Name]
1-[(5-Bromo-2-methylphenyl)sulfonyl]-4-methylpiperidine [ACD/IUPAC Name]
1-[(5-Bromo-2-méthylphényl)sulfonyl]-4-méthylpipéridine [French] [ACD/IUPAC Name]
Piperidine, 1-[(5-bromo-2-methylphenyl)sulfonyl]-4-methyl- [ACD/Index Name]
1-((5-bromo-2-methylphenyl)sulfonyl)-4-methylpiperidine
1-(5-bromo-2-methylphenyl)sulfonyl-4-methylpiperidine
1-[(5-BROMO-2-METHYLBENZENE)SULFONYL]-4-METHYLPIPERIDINE
1229294-05-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00668489 [DBID]
BIM-0035164.P001 [DBID]
CBMicro_035154 [DBID]
ZINC00297420 [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: 428.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.3±3.0 kJ/mol
    Flash Point: 212.7±31.5 °C
    Index of Refraction: 1.567
    Molar Refractivity: 77.5±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.45
    ACD/LogD (pH 5.5): 4.07
    ACD/BCF (pH 5.5): 736.34
    ACD/KOC (pH 5.5): 3925.14
    ACD/LogD (pH 7.4): 4.07
    ACD/BCF (pH 7.4): 736.34
    ACD/KOC (pH 7.4): 3925.14
    Polar Surface Area: 46 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 43.1±3.0 dyne/cm
    Molar Volume: 237.2±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-007  (Modified Grain method)
    Subcooled liquid VP: 8.62E-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):  1.811
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0255 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.439E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -4.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5337
   Biowin2 (Non-Linear Model)     :   0.0568
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2541  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1463  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0483
   Biowin6 (MITI Non-Linear Model):   0.0170
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3422
 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):  0.00115 Pa (8.62E-006 mm Hg)
  Log Koa (Koawin est  ): 8.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00261 
       Octanol/air (Koa) model:  8.89E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0862 
       Mackay model           :  0.173 
       Octanol/air (Koa) model:  0.00706 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.7541 E-12 cm3/molecule-sec
      Half-Life =     0.385 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8833
      Log Koc:  3.946 

 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 = 2.583 (BCF = 382.5)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      869.5  hours   (36.23 days)
    Half-Life from Model Lake :       9638  hours   (401.6 days)

 Removal In Wastewater Treatment:
    Total removal:              43.14  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.68  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.316           9.25         1000       
   Water     15.8            900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  6.81            8.1e+003     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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