ChemSpider 2D Image | (3R)-1,1-Dioxido-2,3-dihydro-3-thiophenyl benzenesulfonate | C10H10O5S2

(3R)-1,1-Dioxido-2,3-dihydro-3-thiophenyl benzenesulfonate

  • Molecular FormulaC10H10O5S2
  • Average mass274.313 Da
  • Monoisotopic mass273.996948 Da
  • ChemSpider ID1553790
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(3R)-1,1-Dioxido-2,3-dihydro-3-thiophenyl benzenesulfonate [ACD/IUPAC Name]
(3R)-1,1-Dioxido-2,3-dihydro-3-thiophenyl-benzolsulfonat [German] [ACD/IUPAC Name]
(3R)-1,1-dioxido-2,3-dihydrothiophen-3-yl benzenesulfonate
3-Thiopheneol, 2,3-dihydro-, benzenesulfonate, 1,1-dioxide, (3R)- [ACD/Index Name]
Benzènesulfonate de (3R)-1,1-dioxydo-2,3-dihydro-3-thiophényle [French] [ACD/IUPAC Name]

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

ZINC02552021 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 523.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 270.2±30.1 °C
Index of Refraction: 1.625
Molar Refractivity: 62.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.05
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 1.99
ACD/KOC (pH 5.5): 56.99
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 1.99
ACD/KOC (pH 7.4): 56.99
Polar Surface Area: 94 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 63.8±5.0 dyne/cm
Molar Volume: 176.8±5.0 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) =  -0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-007  (Modified Grain method)
    Subcooled liquid VP: 3.8E-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):  4.087e+004
       log Kow used: -0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7898.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.351E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.44  (KowWin est)
  Log Kaw used:  -8.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7450
   Biowin2 (Non-Linear Model)     :   0.7135
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6150  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4569  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0183
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3495
 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):  0.000507 Pa (3.8E-006 mm Hg)
  Log Koa (Koawin est  ): 7.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00592 
       Octanol/air (Koa) model:  1.65E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.176 
       Mackay model           :  0.321 
       Octanol/air (Koa) model:  0.00132 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.6208 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.017 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.249 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  840.5
      Log Koc:  2.925 

 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: -0.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.346E+006  hours   (3.061E+005 days)
    Half-Life from Model Lake : 8.014E+007  hours   (3.339E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00232         3.46         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 970 hr




                    

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