ChemSpider 2D Image | 3-[(3-Bromo-2-methylphenyl)sulfonyl]-2-isobutoxy-4,6-dimethylpyridine | C18H22BrNO3S

3-[(3-Bromo-2-methylphenyl)sulfonyl]-2-isobutoxy-4,6-dimethylpyridine

  • Molecular FormulaC18H22BrNO3S
  • Average mass412.341 Da
  • Monoisotopic mass411.050354 Da
  • ChemSpider ID1220726

More details:

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

3-[(3-Brom-2-methylphenyl)sulfonyl]-2-isobutoxy-4,6-dimethylpyridin [German] [ACD/IUPAC Name]
3-[(3-Bromo-2-methylphenyl)sulfonyl]-2-isobutoxy-4,6-dimethylpyridine [ACD/IUPAC Name]
3-[(3-Bromo-2-méthylphényl)sulfonyl]-2-isobutoxy-4,6-diméthylpyridine [French] [ACD/IUPAC Name]
Pyridine, 3-[(3-bromo-2-methylphenyl)sulfonyl]-4,6-dimethyl-2-(2-methylpropoxy)- [ACD/Index Name]
3-(3-bromo-2-methylbenzenesulfonyl)-4,6-dimethyl-2-(2-methylpropoxy)pyridine
338956-89-1 [RN]
3-bromo-2-methylphenyl 2-isobutoxy-4,6-dimethyl-3-pyridinyl sulfone
MFCD00974108 [MDL number]

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

ZINC01392048 [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: 528.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.3±3.0 kJ/mol
    Flash Point: 273.1±30.1 °C
    Index of Refraction: 1.558
    Molar Refractivity: 99.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.74
    ACD/LogD (pH 5.5): 5.19
    ACD/BCF (pH 5.5): 5202.17
    ACD/KOC (pH 5.5): 15908.60
    ACD/LogD (pH 7.4): 5.19
    ACD/BCF (pH 7.4): 5202.41
    ACD/KOC (pH 7.4): 15909.32
    Polar Surface Area: 65 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 43.4±3.0 dyne/cm
    Molar Volume: 309.9±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) =  5.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-009  (Modified Grain method)
    Subcooled liquid VP: 1.15E-007 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):  0.02414
       log Kow used: 5.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28259 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.596E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.89  (KowWin est)
  Log Kaw used:  -8.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.934
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5822
   Biowin2 (Non-Linear Model)     :   0.1013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6551  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9521  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0292
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1409
 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):  1.53E-005 Pa (1.15E-007 mm Hg)
  Log Koa (Koawin est  ): 13.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.196 
       Octanol/air (Koa) model:  21.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.876 
       Mackay model           :  0.94 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.8077 E-12 cm3/molecule-sec
      Half-Life =     0.514 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.168 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.908 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.12E+004
      Log Koc:  4.910 

 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 = 3.832 (BCF = 6795)
       log Kow used: 5.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.38E+006  hours   (2.241E+005 days)
    Half-Life from Model Lake : 5.869E+007  hours   (2.445E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.62  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.86  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       0.0025          12.3         1000       
   Water     1.35            4.32e+003    1000       
   Soil      61.9            8.64e+003    1000       
   Sediment  36.7            3.89e+004    0          
     Persistence Time: 1.24e+004 hr

    Click to predict properties on the Chemicalize site


    Advertisement