ChemSpider 2D Image | 4-{1-[(4-Bromophenyl)sulfonyl]-2-propanyl}morpholine | C13H18BrNO3S

4-{1-[(4-Bromophenyl)sulfonyl]-2-propanyl}morpholine

  • Molecular FormulaC13H18BrNO3S
  • Average mass348.256 Da
  • Monoisotopic mass347.019073 Da
  • ChemSpider ID10160717

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

4-{1-[(4-Bromophenyl)sulfonyl]-2-propanyl}morpholine [ACD/IUPAC Name]
4-{1-[(4-Bromophényl)sulfonyl]-2-propanyl}morpholine [French] [ACD/IUPAC Name]
4-{1-[(4-Bromphenyl)sulfonyl]-2-propanyl}morpholin [German] [ACD/IUPAC Name]
Morpholine, 4-[2-[(4-bromophenyl)sulfonyl]-1-methylethyl]- [ACD/Index Name]
16733-62-3 [RN]
4-[1-(4-BROMOBENZENESULFONYL)PROPAN-2-YL]MORPHOLINE
4-[1-(4-bromophenyl)sulfonylpropan-2-yl]morpholine
4-[2-(4-Bromo-benzenesulfonyl)-1-methyl-ethyl]-morpholine
4-{1-[(4-bromophenyl)sulfonyl]propan-2-yl}morpholine
4-{2-[(4-bromophenyl)sulfonyl]-1-methylethyl}morpholine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-853/43387174 [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: 476.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.0±3.0 kJ/mol
    Flash Point: 241.7±28.7 °C
    Index of Refraction: 1.566
    Molar Refractivity: 79.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.58
    ACD/LogD (pH 5.5): 1.39
    ACD/BCF (pH 5.5): 5.39
    ACD/KOC (pH 5.5): 89.62
    ACD/LogD (pH 7.4): 1.78
    ACD/BCF (pH 7.4): 13.20
    ACD/KOC (pH 7.4): 219.45
    Polar Surface Area: 55 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 45.2±3.0 dyne/cm
    Molar Volume: 243.0±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) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-007  (Modified Grain method)
    Subcooled liquid VP: 4.62E-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):  6341
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57669 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.301E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -9.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.094
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0812
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0301  (months      )
   Biowin4 (Primary Survey Model) :   2.8940  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1296
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5772
 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):  0.000616 Pa (4.62E-006 mm Hg)
  Log Koa (Koawin est  ): 11.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00487 
       Octanol/air (Koa) model:  0.0305 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.15 
       Mackay model           :  0.28 
       Octanol/air (Koa) model:  0.709 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.4012 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.744 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.215 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  590.4
      Log Koc:  2.771 

 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 = 0.209 (BCF = 1.619)
       log Kow used: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.666E+008  hours   (1.528E+007 days)
    Half-Life from Model Lake :     4E+009  hours   (1.667E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       3.7e-005        1.49         1000       
   Water     40.7            1.44e+003    1000       
   Soil      59.2            2.88e+003    1000       
   Sediment  0.0912          1.3e+004     0          
     Persistence Time: 1.34e+003 hr

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