ChemSpider 2D Image | 4-[(4-Bromphenyl)sulfonyl]morpholin | C10H12BrNO3S

4-[(4-Bromphenyl)sulfonyl]morpholin

  • Molecular FormulaC10H12BrNO3S
  • Average mass306.176 Da
  • Monoisotopic mass304.972107 Da
  • ChemSpider ID221841

More details:

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

4-((p-Bromophenyl)sulfonyl)morpholine
4-(4-Bromobenzenesulfonyl)morpholine
4-(4-Bromo-benzenesulfonyl)-morpholine
4-[(4-Bromophenyl)sulfonyl]morpholine [ACD/IUPAC Name]
4-[(4-Bromophényl)sulfonyl]morpholine [French] [ACD/IUPAC Name]
4-[(4-Bromphenyl)sulfonyl]morpholin
4-[(4-Bromphenyl)sulfonyl]morpholin [German] [ACD/IUPAC Name]
834-67-3 [RN]
MFCD00194739 [MDL number]
Morpholine, 4-((p-bromophenyl)sulfonyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01358559 [DBID]
NCIOpen2_008551 [DBID]
NSC75610 [DBID]
ZINC02825935 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 415.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.9±3.0 kJ/mol
    Flash Point: 205.2±31.5 °C
    Index of Refraction: 1.597
    Molar Refractivity: 65.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.10
    ACD/LogD (pH 5.5): 2.31
    ACD/BCF (pH 5.5): 33.76
    ACD/KOC (pH 5.5): 432.18
    ACD/LogD (pH 7.4): 2.31
    ACD/BCF (pH 7.4): 33.76
    ACD/KOC (pH 7.4): 432.18
    Polar Surface Area: 55 Å2
    Polarizability: 25.9±0.5 10-24cm3
    Surface Tension: 50.5±3.0 dyne/cm
    Molar Volume: 192.0±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-006  (Modified Grain method)
    Subcooled liquid VP: 2.19E-005 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):  535.5
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2890.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.56E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.855E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -6.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1441
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3779  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2427  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0813
   Biowin6 (MITI Non-Linear Model):   0.0296
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2829
 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):  0.00292 Pa (2.19E-005 mm Hg)
  Log Koa (Koawin est  ): 8.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00103 
       Octanol/air (Koa) model:  3.83E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0358 
       Mackay model           :  0.0759 
       Octanol/air (Koa) model:  0.00305 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.0814 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.710 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0559 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  179.5
      Log Koc:  2.254 

 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 = 0.494 (BCF = 3.119)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.56E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.843E+005  hours   (7678 days)
    Half-Life from Model Lake :  2.01E+006  hours   (8.376E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.0508          3.42         1000       
   Water     33.7            900          1000       
   Soil      66.2            1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

    Click to predict properties on the Chemicalize site


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