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Search term: MF = 'C_{17}H_{27}NO_{4}S'
ChemSpider 2D Image | 4-[(4-Butoxy-3-methylphenyl)sulfonyl]-2,6-dimethylmorpholine | C17H27NO4S

4-[(4-Butoxy-3-methylphenyl)sulfonyl]-2,6-dimethylmorpholine

  • Molecular FormulaC17H27NO4S
  • Average mass341.466 Da
  • Monoisotopic mass341.166077 Da
  • ChemSpider ID13086012

More details:

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

4-[(4-Butoxy-3-methylphenyl)sulfonyl]-2,6-dimethylmorpholin [German] [ACD/IUPAC Name]
4-[(4-Butoxy-3-methylphenyl)sulfonyl]-2,6-dimethylmorpholine [ACD/IUPAC Name]
4-[(4-Butoxy-3-méthylphényl)sulfonyl]-2,6-diméthylmorpholine [French] [ACD/IUPAC Name]
Morpholine, 4-[(4-butoxy-3-methylphenyl)sulfonyl]-2,6-dimethyl- [ACD/Index Name]
4-(4-butoxy-3-methylphenyl)sulfonyl-2,6-dimethylmorpholine
914244-25-0 [RN]
butyl 4-[(2,6-dimethyl-4-morpholinyl)sulfonyl]-2-methylphenyl ether
QWEUTKFZJJULGL-UHFFFAOYSA-N

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 466.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.8±3.0 kJ/mol
    Flash Point: 235.8±31.5 °C
    Index of Refraction: 1.512
    Molar Refractivity: 91.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.62
    ACD/LogD (pH 5.5): 3.70
    ACD/BCF (pH 5.5): 380.34
    ACD/KOC (pH 5.5): 2446.22
    ACD/LogD (pH 7.4): 3.70
    ACD/BCF (pH 7.4): 380.34
    ACD/KOC (pH 7.4): 2446.22
    Polar Surface Area: 64 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 37.0±3.0 dyne/cm
    Molar Volume: 305.6±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-008  (Modified Grain method)
    Subcooled liquid VP: 9.48E-007 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):  5.907
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9815 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.727E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -6.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.414
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5326
   Biowin2 (Non-Linear Model)     :   0.3542
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6013  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6230  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1729
   Biowin6 (MITI Non-Linear Model):   0.0201
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5408
 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):  0.000126 Pa (9.48E-007 mm Hg)
  Log Koa (Koawin est  ): 10.414
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0237 
       Octanol/air (Koa) model:  0.00637 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.462 
       Mackay model           :  0.655 
       Octanol/air (Koa) model:  0.338 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.9309 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.862 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.558 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2147
      Log Koc:  3.332 

 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 = 2.070 (BCF = 117.5)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.885E+005  hours   (1.202E+004 days)
    Half-Life from Model Lake : 3.148E+006  hours   (1.311E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       0.0415          3.72         1000       
   Water     13.1            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  1.21            8.1e+003     0          
     Persistence Time: 1.55e+003 hr

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