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Search term: MF = 'C_{12}H_{15}F_{2}NO_{3}S'
ChemSpider 2D Image | 4-[(2,5-Difluorophenyl)sulfonyl]-2,6-dimethylmorpholine | C12H15F2NO3S

4-[(2,5-Difluorophenyl)sulfonyl]-2,6-dimethylmorpholine

  • Molecular FormulaC12H15F2NO3S
  • Average mass291.314 Da
  • Monoisotopic mass291.074066 Da
  • ChemSpider ID4972625

More details:

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

4-[(2,5-Difluorophenyl)sulfonyl]-2,6-dimethylmorpholine [ACD/IUPAC Name]
4-[(2,5-Difluorophényl)sulfonyl]-2,6-diméthylmorpholine [French] [ACD/IUPAC Name]
4-[(2,5-Difluorphenyl)sulfonyl]-2,6-dimethylmorpholin [German] [ACD/IUPAC Name]
Morpholine, 4-[(2,5-difluorophenyl)sulfonyl]-2,6-dimethyl- [ACD/Index Name]
2-[(2,6-dimethylmorpholin-4-yl)sulfonyl]-1,4-difluorobenzene
4-(2,5-Difluoro-benzenesulfonyl)-2,6-dimethyl-morpholine
4-(2,5-difluorophenyl)sulfonyl-2,6-dimethylmorpholine
897450-85-0 [RN]
MFCD05085346

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 386.9±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.6±3.0 kJ/mol
    Flash Point: 187.8±30.7 °C
    Index of Refraction: 1.510
    Molar Refractivity: 67.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.35
    ACD/LogD (pH 5.5): 2.16
    ACD/BCF (pH 5.5): 25.99
    ACD/KOC (pH 5.5): 358.33
    ACD/LogD (pH 7.4): 2.16
    ACD/BCF (pH 7.4): 25.99
    ACD/KOC (pH 7.4): 358.33
    Polar Surface Area: 55 Å2
    Polarizability: 26.6±0.5 10-24cm3
    Surface Tension: 36.6±3.0 dyne/cm
    Molar Volume: 224.2±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.74E-006  (Modified Grain method)
    Subcooled liquid VP: 6.45E-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):  331.1
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1119.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.645E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -5.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.763
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.3585
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7329  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4446  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0285
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0277
 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):  0.0086 Pa (6.45E-005 mm Hg)
  Log Koa (Koawin est  ): 7.763
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000349 
       Octanol/air (Koa) model:  1.42E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0124 
       Mackay model           :  0.0271 
       Octanol/air (Koa) model:  0.00114 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.9905 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.517 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0198 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  778.4
      Log Koc:  2.891 

 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 = 0.760 (BCF = 5.759)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.983E+004  hours   (1243 days)
    Half-Life from Model Lake : 3.256E+005  hours   (1.357E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       0.0843          5.04         1000       
   Water     29.6            4.32e+003    1000       
   Soil      70.2            8.64e+003    1000       
   Sediment  0.107           3.89e+004    0          
     Persistence Time: 1.91e+003 hr

    Click to predict properties on the Chemicalize site


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