ChemSpider 2D Image | 2,6-Dimethyl-4-[(2,3,5,6-tetramethylphenyl)sulfonyl]morpholine | C16H25NO3S

2,6-Dimethyl-4-[(2,3,5,6-tetramethylphenyl)sulfonyl]morpholine

  • Molecular FormulaC16H25NO3S
  • Average mass311.440 Da
  • Monoisotopic mass311.155518 Da
  • ChemSpider ID2184142

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

2,6-Dimethyl-4-[(2,3,5,6-tetramethylphenyl)sulfonyl]morpholin [German] [ACD/IUPAC Name]
2,6-Dimethyl-4-[(2,3,5,6-tetramethylphenyl)sulfonyl]morpholine [ACD/IUPAC Name]
2,6-Diméthyl-4-[(2,3,5,6-tétraméthylphényl)sulfonyl]morpholine [French] [ACD/IUPAC Name]
Morpholine, 2,6-dimethyl-4-[(2,3,5,6-tetramethylphenyl)sulfonyl]- [ACD/Index Name]
2,6-Dimethyl-4-(2,3,5,6-tetramethyl-benzenesulfonyl)-morpholine
2,6-dimethyl-4-(2,3,5,6-tetramethylphenyl)sulfonylmorpholine
315685-04-2 [RN]
AC1MEX5J
AGN-PC-0JV6HQ
AKOS001053651
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/15335142 [DBID]
IFLab1_005203 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 457.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.7±3.0 kJ/mol
    Flash Point: 230.4±31.5 °C
    Index of Refraction: 1.520
    Molar Refractivity: 85.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.89
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 566.32
    ACD/KOC (pH 5.5): 3252.69
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 566.32
    ACD/KOC (pH 7.4): 3252.69
    Polar Surface Area: 55 Å2
    Polarizability: 33.8±0.5 10-24cm3
    Surface Tension: 36.4±3.0 dyne/cm
    Molar Volume: 280.9±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-007  (Modified Grain method)
    Subcooled liquid VP: 3.62E-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):  7.5
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.566 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.611E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -5.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.516
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4706
   Biowin2 (Non-Linear Model)     :   0.0735
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2029  (months      )
   Biowin4 (Primary Survey Model) :   3.1145  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0263
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3240
 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):  0.000483 Pa (3.62E-006 mm Hg)
  Log Koa (Koawin est  ): 9.516
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00622 
       Octanol/air (Koa) model:  0.000805 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.183 
       Mackay model           :  0.332 
       Octanol/air (Koa) model:  0.0605 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.6276 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.307 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.258 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2172
      Log Koc:  3.337 

 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 = 2.137 (BCF = 137.2)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.831E+004  hours   (1180 days)
    Half-Life from Model Lake :  3.09E+005  hours   (1.287E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       0.0771          4.62         1000       
   Water     12              1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  1.67            1.3e+004     0          
     Persistence Time: 1.96e+003 hr

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