ChemSpider 2D Image | 4-((4-fluorophenyl)sulfonyl)morpholine | C10H12FNO3S

4-((4-fluorophenyl)sulfonyl)morpholine

  • Molecular FormulaC10H12FNO3S
  • Average mass245.271 Da
  • Monoisotopic mass245.052185 Da
  • ChemSpider ID660672

More details:

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

383-23-3 [RN]
4-((4-fluorophenyl)sulfonyl)morpholine
4-(4-Fluoro-benzenesulfonyl)-morpholine
4-[(4-Fluorophenyl)sulfonyl]morpholine [ACD/IUPAC Name]
4-[(4-Fluorophényl)sulfonyl]morpholine [French] [ACD/IUPAC Name]
4-[(4-Fluorphenyl)sulfonyl]morpholin [German] [ACD/IUPAC Name]
Morpholine, 4-[(4-fluorophenyl)sulfonyl]- [ACD/Index Name]
[383-23-3] [RN]
4-(4-Fluorobenzene-1-sulfonyl)morpholine
4-(4-fluorobenzenesulfonyl)morpholine
More...

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

BAS 02914555 [DBID]
CCRIS 4693 [DBID]
ZINC00209897 [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: 370.7±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.8±3.0 kJ/mol
    Flash Point: 178.0±30.7 °C
    Index of Refraction: 1.555
    Molar Refractivity: 57.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.38
    ACD/LogD (pH 5.5): 1.31
    ACD/BCF (pH 5.5): 5.87
    ACD/KOC (pH 5.5): 123.58
    ACD/LogD (pH 7.4): 1.31
    ACD/BCF (pH 7.4): 5.87
    ACD/KOC (pH 7.4): 123.58
    Polar Surface Area: 55 Å2
    Polarizability: 22.9±0.5 10-24cm3
    Surface Tension: 45.7±3.0 dyne/cm
    Molar Volume: 180.0±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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000137 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):  4622
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11847 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.636E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -6.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.036
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5266
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2415  (months      )
   Biowin4 (Primary Survey Model) :   3.4976  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1131
   Biowin6 (MITI Non-Linear Model):   0.0007
 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):  0.0183 Pa (0.000137 mm Hg)
  Log Koa (Koawin est  ): 7.036
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000164 
       Octanol/air (Koa) model:  2.67E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0059 
       Mackay model           :  0.013 
       Octanol/air (Koa) model:  0.000213 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.3412 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.704 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00943 (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 = 0.500 (BCF = 3.162)
       log Kow used: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.625E+004  hours   (2344 days)
    Half-Life from Model Lake : 6.138E+005  hours   (2.558E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.101           3.41         1000       
   Water     48.2            1.44e+003    1000       
   Soil      51.6            2.88e+003    1000       
   Sediment  0.1             1.3e+004     0          
     Persistence Time: 950 hr

    Click to predict properties on the Chemicalize site


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