ChemSpider 2D Image | MFCD01926752 | C10H9NO2S2

MFCD01926752

  • Molecular FormulaC10H9NO2S2
  • Average mass239.314 Da
  • Monoisotopic mass239.007462 Da
  • ChemSpider ID610999

More details:

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

2-(Allylsulfonyl)-1,3-benzothiazol [German] [ACD/IUPAC Name]
2-(Allylsulfonyl)-1,3-benzothiazole [ACD/IUPAC Name]
2-(Allylsulfonyl)-1,3-benzothiazole [French] [ACD/IUPAC Name]
2-(Prop-2-ene-1-sulfonyl)-benzothiazole
Benzothiazole, 2-(2-propen-1-ylsulfonyl)- [ACD/Index Name]
MFCD01926752
156701-45-0 [RN]
2-(Allylsulfonyl)benzothiazole
2-(prop-2-en-1-ylsulfonyl)-1,3-benzothiazole
2-prop-2-enylsulfonyl-1,3-benzothiazole
More...

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

AG-803/12478034 [DBID]
BAS 03295883 [DBID]
MLS000534132 [DBID]
SMR000141569 [DBID]
ZINC00081587 [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: 387.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 61.1±3.0 kJ/mol
    Flash Point: 187.8±25.9 °C
    Index of Refraction: 1.631
    Molar Refractivity: 62.7±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.63
    ACD/LogD (pH 5.5): 2.36
    ACD/BCF (pH 5.5): 36.62
    ACD/KOC (pH 5.5): 458.10
    ACD/LogD (pH 7.4): 2.36
    ACD/BCF (pH 7.4): 36.62
    ACD/KOC (pH 7.4): 458.10
    Polar Surface Area: 84 Å2
    Polarizability: 24.9±0.5 10-24cm3
    Surface Tension: 54.2±3.0 dyne/cm
    Molar Volume: 176.1±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-006  (Modified Grain method)
    Subcooled liquid VP: 1.95E-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):  1201
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  927.09 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Sulfones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.805E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -8.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.912
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6336
   Biowin2 (Non-Linear Model)     :   0.4038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6703  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5025  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1011
   Biowin6 (MITI Non-Linear Model):   0.0327
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2598
 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):  0.0026 Pa (1.95E-005 mm Hg)
  Log Koa (Koawin est  ): 9.912
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00115 
       Octanol/air (Koa) model:  0.002 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.04 
       Mackay model           :  0.0845 
       Octanol/air (Koa) model:  0.138 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.0818 E-12 cm3/molecule-sec
      Half-Life =     0.305 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.659 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0623 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2638
      Log Koc:  3.421 

 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 = 0.520 (BCF = 3.312)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.945E+006  hours   (3.31E+005 days)
    Half-Life from Model Lake : 8.667E+007  hours   (3.611E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.00133         5.55         1000       
   Water     31.4            900          1000       
   Soil      68.6            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.22e+003 hr

    Click to predict properties on the Chemicalize site


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