ChemSpider 2D Image | 2,3-Dihydro-1,4-benzodioxine-6-thiol | C8H8O2S

2,3-Dihydro-1,4-benzodioxine-6-thiol

  • Molecular FormulaC8H8O2S
  • Average mass168.213 Da
  • Monoisotopic mass168.024506 Da
  • ChemSpider ID2039593

More details:

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

1,4-Benzodioxin-6-thiol, 2,3-dihydro- [ACD/Index Name]
2,3-Dihydro-1,4-benzodioxin-6-thiol [German] [ACD/IUPAC Name]
2,3-Dihydro-1,4-benzodioxine-6-thiol [ACD/IUPAC Name]
2,3-Dihydro-1,4-benzodioxine-6-thiol [French] [ACD/IUPAC Name]
2,3-Dihydro-benzo[1,4]dioxine-6-thiol
247228-28-0 [RN]
MFCD06201753 [MDL number]
100367-40-6 [RN]
2-[4-(tert-Butyl)phenyl]pyrrole
3,4-(Ethylenedioxy)thiophenol
  • Experimental Physico-chemical Properties

    • Experimental Boiling Point:

      88 ° / 0.1 mm (384.3691 °C / 760 mmHg) Oakwood [023075]
      88 °C / 0.1 mm (384.3691 °C / 760 mmHg) Oakwood [023075]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 274.0±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.2±3.0 kJ/mol
Flash Point: 119.5±27.1 °C
Index of Refraction: 1.607
Molar Refractivity: 45.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 24.82
ACD/KOC (pH 5.5): 338.48
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 3.37
ACD/KOC (pH 7.4): 45.94
Polar Surface Area: 57 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 131.0±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) =  0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00566  (Modified Grain method)
    Subcooled liquid VP: 0.0106 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):  1.721e+004
       log Kow used: 0.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61347 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiols(mercaptans)
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.279E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.66  (KowWin est)
  Log Kaw used:  -3.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0273
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8101  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5856  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2727
   Biowin6 (MITI Non-Linear Model):   0.1207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1390
 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):  1.41 Pa (0.0106 mm Hg)
  Log Koa (Koawin est  ): 3.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E-006 
       Octanol/air (Koa) model:  1.23E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.67E-005 
       Mackay model           :  0.00017 
       Octanol/air (Koa) model:  9.84E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 318.1034 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.209 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000123 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      35.37  hours   (1.474 days)
    Half-Life from Model Lake :      494.7  hours   (20.61 days)

 Removal In Wastewater Treatment:
    Total removal:               3.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                1.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.141           0.7          1000       
   Water     47.2            360          1000       
   Soil      52.5            720          1000       
   Sediment  0.0902          3.24e+003    0          
     Persistence Time: 303 hr

Click to predict properties on the Chemicalize site


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