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Search term: MF = 'C_{12}H_{16}BrNO_{3}S'
ChemSpider 2D Image | 4-[(4-Bromophenyl)sulfonyl]-2,6-dimethylmorpholine | C12H16BrNO3S

4-[(4-Bromophenyl)sulfonyl]-2,6-dimethylmorpholine

  • Molecular FormulaC12H16BrNO3S
  • Average mass334.229 Da
  • Monoisotopic mass333.003418 Da
  • ChemSpider ID2553213

More details:

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

4-[(4-Bromophenyl)sulfonyl]-2,6-dimethylmorpholine [ACD/IUPAC Name]
4-[(4-Bromophényl)sulfonyl]-2,6-diméthylmorpholine [French] [ACD/IUPAC Name]
4-[(4-Bromphenyl)sulfonyl]-2,6-dimethylmorpholin [German] [ACD/IUPAC Name]
Morpholine, 4-[(4-bromophenyl)sulfonyl]-2,6-dimethyl- [ACD/Index Name]
1-[(2,6-dimethylmorpholin-4-yl)sulfonyl]-4-bromobenzene
349398-81-8 [RN]
4-(4-Bromo-benzenesulfonyl)-2,6-dimethyl-morpholine
4-(4-bromophenyl)sulfonyl-2,6-dimethylmorpholine
4-[(4-BROMOBENZENE)SULFONYL]-2,6-DIMETHYLMORPHOLINE
MFCD01215132

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 420.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.4±3.0 kJ/mol
    Flash Point: 208.1±31.5 °C
    Index of Refraction: 1.556
    Molar Refractivity: 74.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.08
    ACD/LogD (pH 5.5): 2.94
    ACD/BCF (pH 5.5): 101.98
    ACD/KOC (pH 5.5): 953.48
    ACD/LogD (pH 7.4): 2.94
    ACD/BCF (pH 7.4): 101.98
    ACD/KOC (pH 7.4): 953.48
    Polar Surface Area: 55 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 41.2±3.0 dyne/cm
    Molar Volume: 232.0±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-007  (Modified Grain method)
    Subcooled liquid VP: 8.73E-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):  70.69
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  289.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.79E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.488E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -6.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1307
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3159  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2023  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0159
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1232
 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):  0.00116 Pa (8.73E-006 mm Hg)
  Log Koa (Koawin est  ): 8.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00258 
       Octanol/air (Koa) model:  0.000151 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0852 
       Mackay model           :  0.171 
       Octanol/air (Koa) model:  0.0119 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.0767 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.513 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  470.8
      Log Koc:  2.673 

 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 = 1.137 (BCF = 13.71)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  9.79E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.093E+005  hours   (4556 days)
    Half-Life from Model Lake : 1.193E+006  hours   (4.97E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       0.0665          5.03         1000       
   Water     19.1            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  0.129           8.1e+003     0          
     Persistence Time: 1.34e+003 hr

    Click to predict properties on the Chemicalize site


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