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ChemSpider 2D Image | 4-(2-Thienylsulfonyl)morpholine | C8H11NO3S2

4-(2-Thienylsulfonyl)morpholine

  • Molecular FormulaC8H11NO3S2
  • Average mass233.308 Da
  • Monoisotopic mass233.018036 Da
  • ChemSpider ID2409233

More details:

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

4-(2-Thienylsulfonyl)morpholin [German] [ACD/IUPAC Name]
4-(2-Thienylsulfonyl)morpholine [ACD/IUPAC Name]
4-(2-Thiénylsulfonyl)morpholine [French] [ACD/IUPAC Name]
4-(Thiophene-2-sulfonyl)-morpholine
Morpholine, 4-(2-thienylsulfonyl)- [ACD/Index Name]
2-(morpholin-4-ylsulfonyl)thiophene
4-(thien-2-ylsulfonyl)morpholine
4-(THIOPHENE-2-SULFONYL)MORPHOLINE
4-thiophen-2-ylsulfonylmorpholine
79279-29-1 [RN]
More...

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

AI-204/11465388 [DBID]
BAS 08206049 [DBID]
EU-0021124 [DBID]
IFLab1_004829 [DBID]
ZINC02494253 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 388.4±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.8±3.0 kJ/mol
    Flash Point: 188.7±30.7 °C
    Index of Refraction: 1.590
    Molar Refractivity: 55.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.66
    ACD/LogD (pH 5.5): 1.07
    ACD/BCF (pH 5.5): 3.85
    ACD/KOC (pH 5.5): 91.37
    ACD/LogD (pH 7.4): 1.07
    ACD/BCF (pH 7.4): 3.85
    ACD/KOC (pH 7.4): 91.37
    Polar Surface Area: 83 Å2
    Polarizability: 22.1±0.5 10-24cm3
    Surface Tension: 52.8±3.0 dyne/cm
    Molar Volume: 165.3±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) =  0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.55E-006  (Modified Grain method)
    Subcooled liquid VP: 8.68E-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):  1.135e+004
       log Kow used: 0.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32399 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.58E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.042E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.48  (KowWin est)
  Log Kaw used:  -6.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2891
   Biowin2 (Non-Linear Model)     :   0.0233
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6749  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5014  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1231
   Biowin6 (MITI Non-Linear Model):   0.0470
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1875
 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):  0.0116 Pa (8.68E-005 mm Hg)
  Log Koa (Koawin est  ): 6.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000259 
       Octanol/air (Koa) model:  2.39E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00928 
       Mackay model           :  0.0203 
       Octanol/air (Koa) model:  0.000191 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.8565 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.670 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  60.09
      Log Koc:  1.779 

 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: 0.48 (estimated)

 Volatilization from Water:
    Henry LC:  7.58E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.18E+005  hours   (4916 days)
    Half-Life from Model Lake : 1.287E+006  hours   (5.363E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0756          3.34         1000       
   Water     46.7            900          1000       
   Soil      53.2            1.8e+003     1000       
   Sediment  0.0922          8.1e+003     0          
     Persistence Time: 837 hr

    Click to predict properties on the Chemicalize site


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