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Search term: MF = 'C_{12}H_{17}NO_{3}S'
ChemSpider 2D Image | 4-[(2,4-Dimethylphenyl)sulfonyl]morpholine | C12H17NO3S

4-[(2,4-Dimethylphenyl)sulfonyl]morpholine

  • Molecular FormulaC12H17NO3S
  • Average mass255.333 Da
  • Monoisotopic mass255.092911 Da
  • ChemSpider ID687421

More details:

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

4-(2,4-Dimethyl-benzenesulfonyl)-morpholine
4-[(2,4-Dimethylphenyl)sulfonyl]morpholin [German] [ACD/IUPAC Name]
4-[(2,4-Dimethylphenyl)sulfonyl]morpholine [ACD/IUPAC Name]
4-[(2,4-Diméthylphényl)sulfonyl]morpholine [French] [ACD/IUPAC Name]
Morpholine, 4-[(2,4-dimethylphenyl)sulfonyl]- [ACD/Index Name]
332021-99-5 [RN]
4-((2,4-dimethylphenyl)sulfonyl)morpholine
4-(2,4-dimethylbenzenesulfonyl)morpholine
4-(2,4-dimethylphenyl)sulfonylmorpholine
4-(2,4-dimethylphenylsulfonyl)morpholine
More...

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

AG-690/12136620 [DBID]
BAS 00804688 [DBID]
ChemDiv3_001342 [DBID]
ZINC00283196 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 400.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.1±3.0 kJ/mol
    Flash Point: 195.8±31.5 °C
    Index of Refraction: 1.555
    Molar Refractivity: 66.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.99
    ACD/LogD (pH 5.5): 2.24
    ACD/BCF (pH 5.5): 29.88
    ACD/KOC (pH 5.5): 396.02
    ACD/LogD (pH 7.4): 2.24
    ACD/BCF (pH 7.4): 29.88
    ACD/KOC (pH 7.4): 396.02
    Polar Surface Area: 55 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 44.2±3.0 dyne/cm
    Molar Volume: 208.4±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-006  (Modified Grain method)
    Subcooled liquid VP: 3.31E-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):  700.4
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1263.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.185E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -6.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3880
   Biowin2 (Non-Linear Model)     :   0.0525
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4765  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3326  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1405
   Biowin6 (MITI Non-Linear Model):   0.0460
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9311
 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):  0.00441 Pa (3.31E-005 mm Hg)
  Log Koa (Koawin est  ): 7.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00068 
       Octanol/air (Koa) model:  2.03E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.024 
       Mackay model           :  0.0516 
       Octanol/air (Koa) model:  0.00162 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.9321 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.647 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0378 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  296.8
      Log Koc:  2.472 

 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 = 0.652 (BCF = 4.482)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.503E+004  hours   (2293 days)
    Half-Life from Model Lake : 6.005E+005  hours   (2.502E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.0973          3.29         1000       
   Water     31.4            900          1000       
   Soil      68.4            1.8e+003     1000       
   Sediment  0.0952          8.1e+003     0          
     Persistence Time: 967 hr

    Click to predict properties on the Chemicalize site


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