ChemSpider 2D Image | 2-[4-Methoxy-3-(1-pyrrolidinylsulfonyl)phenyl]-1,2-thiazinane 1,1-dioxide | C15H22N2O5S2

2-[4-Methoxy-3-(1-pyrrolidinylsulfonyl)phenyl]-1,2-thiazinane 1,1-dioxide

  • Molecular FormulaC15H22N2O5S2
  • Average mass374.476 Da
  • Monoisotopic mass374.097015 Da
  • ChemSpider ID21368052

More details:

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

1,1-Dioxyde de 2-[4-méthoxy-3-(1-pyrrolidinylsulfonyl)phényl]-1,2-thiazinane [French] [ACD/IUPAC Name]
2-[4-Methoxy-3-(1-pyrrolidinylsulfonyl)phenyl]-1,2-thiazinan-1,1-dioxid [German] [ACD/IUPAC Name]
2-[4-Methoxy-3-(1-pyrrolidinylsulfonyl)phenyl]-1,2-thiazinane 1,1-dioxide [ACD/IUPAC Name]
2H-1,2-Thiazine, tetrahydro-2-[4-methoxy-3-(1-pyrrolidinylsulfonyl)phenyl]-, 1,1-dioxide [ACD/Index Name]
1-hydroxy-2-[4-methoxy-3-(pyrrolidinylsulfonyl)phenyl]-1,2-thiazaperhydroin-1-one
2-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)thiazinane 1,1-dioxide
2-[4-methoxy-3-(pyrrolidin-1-ylsulfonyl)phenyl]-1,2-thiazinane 1,1-dioxide
2-[4-Methoxy-3-(pyrrolidine-1-sulfonyl)-phenyl]-[1,2]thiazinane 1,1-dioxide
919986-95-1 [RN]
AGN-PC-04GLOI
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 577.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.4±3.0 kJ/mol
    Flash Point: 303.0±32.9 °C
    Index of Refraction: 1.593
    Molar Refractivity: 91.5±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.94
    ACD/LogD (pH 5.5): 1.15
    ACD/BCF (pH 5.5): 4.39
    ACD/KOC (pH 5.5): 100.30
    ACD/LogD (pH 7.4): 1.15
    ACD/BCF (pH 7.4): 4.39
    ACD/KOC (pH 7.4): 100.30
    Polar Surface Area: 101 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 54.7±3.0 dyne/cm
    Molar Volume: 269.9±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-010  (Modified Grain method)
    Subcooled liquid VP: 1.58E-008 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):  25.94
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  318.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.697E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -7.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7012
   Biowin2 (Non-Linear Model)     :   0.4849
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3135  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3846  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0238
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3119
 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):  2.11E-006 Pa (1.58E-008 mm Hg)
  Log Koa (Koawin est  ): 10.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42 
       Octanol/air (Koa) model:  0.0076 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.378 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.1898 E-12 cm3/molecule-sec
      Half-Life =     0.260 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.116 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1177
      Log Koc:  3.071 

 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 = 1.310 (BCF = 20.42)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.519E+006  hours   (1.466E+005 days)
    Half-Life from Model Lake : 3.838E+007  hours   (1.599E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       0.102           6.23         1000       
   Water     17.6            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  0.177           8.1e+003     0          
     Persistence Time: 1.33e+003 hr

    Click to predict properties on the Chemicalize site


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