ChemSpider 2D Image | 1,4-Dihydro-2,3-benzodithiine | C8H8S2

1,4-Dihydro-2,3-benzodithiine

  • Molecular FormulaC8H8S2
  • Average mass168.279 Da
  • Monoisotopic mass168.006744 Da
  • ChemSpider ID4442052

More details:






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

1,4-Dihydro-2,3-benzodithiin [German] [ACD/IUPAC Name]
1,4-Dihydro-2,3-benzodithiine [ACD/IUPAC Name]
1,4-Dihydro-2,3-benzodithiine [French] [ACD/IUPAC Name]
2,3-Benzodithiin, 1,4-dihydro- [ACD/Index Name]
2,3-BENZODITHIIN,1,4-DIHYDRO-
3886-39-3 [RN]
MFCD00945344
RD3-0028

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

AIDS280082 [DBID]
AIDS-280082 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 290.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.8±3.0 kJ/mol
Flash Point: 211.5±26.1 °C
Index of Refraction: 1.664
Molar Refractivity: 50.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 175.06
ACD/KOC (pH 5.5): 1403.72
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 175.06
ACD/KOC (pH 7.4): 1403.72
Polar Surface Area: 51 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 135.2±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00466  (Modified Grain method)
    Subcooled liquid VP: 0.0117 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):  61.2
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.494 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.686E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -2.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.353
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6674
   Biowin2 (Non-Linear Model)     :   0.6500
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8273  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6050  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1330
   Biowin6 (MITI Non-Linear Model):   0.1090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4397
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.2027
     BioHC Half-Life (days)     : 159.4774

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.56 Pa (0.0117 mm Hg)
  Log Koa (Koawin est  ): 6.353
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E-006 
       Octanol/air (Koa) model:  5.53E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.95E-005 
       Mackay model           :  0.000154 
       Octanol/air (Koa) model:  4.43E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.4732 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.523 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1837
      Log Koc:  3.264 

 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 = 2.014 (BCF = 103.3)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      22.48  hours
    Half-Life from Model Lake :        354  hours   (14.75 days)

 Removal In Wastewater Treatment:
    Total removal:              15.05  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    13.19  percent
    Total to Air:                1.68  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.122           1.05         1000       
   Water     22.9            360          1000       
   Soil      75.9            720          1000       
   Sediment  1.06            3.24e+003    0          
     Persistence Time: 450 hr




                    

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