ChemSpider 2D Image | 1-[(4-Bromo-3-methoxyphenyl)sulfonyl]-3,5-dimethylpiperidine | C14H20BrNO3S

1-[(4-Bromo-3-methoxyphenyl)sulfonyl]-3,5-dimethylpiperidine

  • Molecular FormulaC14H20BrNO3S
  • Average mass362.283 Da
  • Monoisotopic mass361.034729 Da
  • ChemSpider ID10016145

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

1-[(4-Brom-3-methoxyphenyl)sulfonyl]-3,5-dimethylpiperidin [German] [ACD/IUPAC Name]
1-[(4-Bromo-3-methoxyphenyl)sulfonyl]-3,5-dimethylpiperidine [ACD/IUPAC Name]
1-[(4-Bromo-3-méthoxyphényl)sulfonyl]-3,5-diméthylpipéridine [French] [ACD/IUPAC Name]
Piperidine, 1-[(4-bromo-3-methoxyphenyl)sulfonyl]-3,5-dimethyl- [ACD/Index Name]
1-(4-Bromo-3-methoxy-benzenesulfonyl)-3,5-dimethyl-piperidine
1-(4-bromo-3-methoxyphenyl)sulfonyl-3,5-dimethylpiperidine
2-bromo-5-[(3,5-dimethyl-1-piperidinyl)sulfonyl]phenyl methyl ether
791843-54-4 [RN]
AGN-PC-00H9TN
AKOS002286380
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-263/42466997 [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: 441.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.8±3.0 kJ/mol
    Flash Point: 220.6±31.5 °C
    Index of Refraction: 1.546
    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: 4.53
    ACD/LogD (pH 5.5): 4.00
    ACD/BCF (pH 5.5): 645.25
    ACD/KOC (pH 5.5): 3571.13
    ACD/LogD (pH 7.4): 4.00
    ACD/BCF (pH 7.4): 645.25
    ACD/KOC (pH 7.4): 3571.13
    Polar Surface Area: 55 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 40.0±3.0 dyne/cm
    Molar Volume: 264.9±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.37E-008  (Modified Grain method)
    Subcooled liquid VP: 2.76E-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):  1.314
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6582 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.72E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.036E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -5.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5966
   Biowin2 (Non-Linear Model)     :   0.1729
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2044  (months      )
   Biowin4 (Primary Survey Model) :   3.2487  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1063
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2080
 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):  0.000368 Pa (2.76E-006 mm Hg)
  Log Koa (Koawin est  ): 9.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00815 
       Octanol/air (Koa) model:  0.00112 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.227 
       Mackay model           :  0.395 
       Octanol/air (Koa) model:  0.082 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.1330 E-12 cm3/molecule-sec
      Half-Life =     0.344 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.123 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.311 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6288
      Log Koc:  3.798 

 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 = 2.545 (BCF = 350.8)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  8.72E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.278E+004  hours   (532.6 days)
    Half-Life from Model Lake : 1.396E+005  hours   (5816 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       0.133           8.25         1000       
   Water     11.3            1.44e+003    1000       
   Soil      83              2.88e+003    1000       
   Sediment  5.61            1.3e+004     0          
     Persistence Time: 2.02e+003 hr

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