ChemSpider 2D Image | 1-[(5-Bromo-2-ethoxyphenyl)sulfonyl]-3,5-dimethylpiperidine | C15H22BrNO3S

1-[(5-Bromo-2-ethoxyphenyl)sulfonyl]-3,5-dimethylpiperidine

  • Molecular FormulaC15H22BrNO3S
  • Average mass376.309 Da
  • Monoisotopic mass375.050354 Da
  • ChemSpider ID21278186

More details:

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

1-[(5-Brom-2-ethoxyphenyl)sulfonyl]-3,5-dimethylpiperidin [German] [ACD/IUPAC Name]
1-[(5-Bromo-2-ethoxyphenyl)sulfonyl]-3,5-dimethylpiperidine [ACD/IUPAC Name]
1-[(5-Bromo-2-éthoxyphényl)sulfonyl]-3,5-diméthylpipéridine [French] [ACD/IUPAC Name]
Piperidine, 1-[(5-bromo-2-ethoxyphenyl)sulfonyl]-3,5-dimethyl- [ACD/Index Name]
(3R,5S)-1-(5-bromo-2-ethoxyphenyl)sulfonyl-3,5-dimethylpiperidine
1-(5-bromo-2-ethoxyphenyl)sulfonyl-3,5-dimethylpiperidine
2-[(3,5-dimethylpiperidyl)sulfonyl]-4-bromo-1-ethoxybenzene
4-bromo-2-[(3,5-dimethyl-1-piperidinyl)sulfonyl]phenyl ethyl ether
914619-22-0 [RN]
AGN-PC-05DA63
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 466.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.8±3.0 kJ/mol
    Flash Point: 235.8±31.5 °C
    Index of Refraction: 1.541
    Molar Refractivity: 88.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.18
    ACD/LogD (pH 5.5): 4.38
    ACD/BCF (pH 5.5): 1244.92
    ACD/KOC (pH 5.5): 5716.12
    ACD/LogD (pH 7.4): 4.38
    ACD/BCF (pH 7.4): 1244.92
    ACD/KOC (pH 7.4): 5716.12
    Polar Surface Area: 55 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 39.7±3.0 dyne/cm
    Molar Volume: 281.5±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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.54E-008  (Modified Grain method)
    Subcooled liquid VP: 1.43E-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):  0.4107
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1034 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.268E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -5.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5900
   Biowin2 (Non-Linear Model)     :   0.1462
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1735  (months      )
   Biowin4 (Primary Survey Model) :   3.2284  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1140
   Biowin6 (MITI Non-Linear Model):   0.0146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2339
 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):  0.000191 Pa (1.43E-006 mm Hg)
  Log Koa (Koawin est  ): 10.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0157 
       Octanol/air (Koa) model:  0.00265 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.362 
       Mackay model           :  0.557 
       Octanol/air (Koa) model:  0.175 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.4768 E-12 cm3/molecule-sec
      Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.519 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.46 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.16E+004
      Log Koc:  4.064 

 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 = 2.923 (BCF = 838)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9793  hours   (408 days)
    Half-Life from Model Lake :  1.07E+005  hours   (4458 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  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       0.114           7.04         1000       
   Water     9.8             1.44e+003    1000       
   Soil      74.4            2.88e+003    1000       
   Sediment  15.7            1.3e+004     0          
     Persistence Time: 2.18e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement