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Search term: MF = 'C_{12}H_{17}NO_{5}S'
ChemSpider 2D Image | MFCD01173056 | C12H17NO5S

MFCD01173056

  • Molecular FormulaC12H17NO5S
  • Average mass287.332 Da
  • Monoisotopic mass287.082733 Da
  • ChemSpider ID608400

More details:

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

4-(2,5-Dimethoxy-benzenesulfonyl)-morpholine
4-(2,5-Dimethoxyphenylsulfonyl)morpholine
4-[(2,5-Dimethoxyphenyl)sulfonyl]morpholin [German] [ACD/IUPAC Name]
4-[(2,5-Dimethoxyphenyl)sulfonyl]morpholine [ACD/IUPAC Name]
4-[(2,5-Diméthoxyphényl)sulfonyl]morpholine [French] [ACD/IUPAC Name]
MFCD01173056
Morpholine, 4-[(2,5-dimethoxyphenyl)sulfonyl]- [ACD/Index Name]
38561-25-0 [RN]
4-((2,5-dimethoxyphenyl)sulfonyl)morpholine
4-(2,5-dimethoxybenzenesulfonyl)morpholine
More...

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

AG-690/11665613 [DBID]
BAS 00668449 [DBID]
BIM-0027304.P001 [DBID]
CBMicro_027292 [DBID]
EU-0054586 [DBID]
ZINC00075322 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 465.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.7±3.0 kJ/mol
    Flash Point: 235.4±31.5 °C
    Index of Refraction: 1.542
    Molar Refractivity: 70.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.39
    ACD/LogD (pH 5.5): 1.37
    ACD/BCF (pH 5.5): 6.50
    ACD/KOC (pH 5.5): 132.85
    ACD/LogD (pH 7.4): 1.37
    ACD/BCF (pH 7.4): 6.50
    ACD/KOC (pH 7.4): 132.85
    Polar Surface Area: 73 Å2
    Polarizability: 27.9±0.5 10-24cm3
    Surface Tension: 44.5±3.0 dyne/cm
    Molar Volume: 223.8±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) =  0.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.85E-007  (Modified Grain method)
    Subcooled liquid VP: 8.67E-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):  2886
       log Kow used: 0.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3538.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.88E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.043E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.82  (KowWin est)
  Log Kaw used:  -8.700  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5272
   Biowin2 (Non-Linear Model)     :   0.4989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4393  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5777  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3536
   Biowin6 (MITI Non-Linear Model):   0.1317
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0094
 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):  0.00116 Pa (8.67E-006 mm Hg)
  Log Koa (Koawin est  ): 9.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0026 
       Octanol/air (Koa) model:  0.000813 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0857 
       Mackay model           :  0.172 
       Octanol/air (Koa) model:  0.0611 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.4551 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.595 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  57.32
      Log Koc:  1.758 

 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: 0.82 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.034E+007  hours   (8.474E+005 days)
    Half-Life from Model Lake : 2.219E+008  hours   (9.244E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  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       0.000719        3.19         1000       
   Water     42.4            900          1000       
   Soil      57.5            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

    Click to predict properties on the Chemicalize site


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