ChemSpider 2D Image | Dithianon | C14H4N2O2S2

Dithianon

  • Molecular FormulaC14H4N2O2S2
  • Average mass296.324 Da
  • Monoisotopic mass295.971405 Da
  • ChemSpider ID17724

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

2,3-Dicyano-1,4-dithiaanthraquinone
3347-22-6 [RN]
5,10-Dihydro-5,10-dioxonaphtho[2,3-b]-1,4-dithiin-2,3-dicarbonitrile
5,10-Dioxo-5,10-dihydronaphtho[2,3-b][1,4]dithiin-2,3-dicarbonitril [German] [ACD/IUPAC Name]
5,10-Dioxo-5,10-dihydronaphtho[2,3-b][1,4]dithiine-2,3-dicarbonitrile [ACD/IUPAC Name]
5,10-Dioxo-5,10-dihydronaphto[2,3-b][1,4]dithiine-2,3-dicarbonitrile [French] [ACD/IUPAC Name]
Dithianon
DITHIANONE
Naphtho[2,3-b]-1,4-dithiin-2,3-dicarbonitrile, 5,10-dihydro-5,10-dioxo- [ACD/Index Name]
Stauffer MV 119A
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

45462_RIEDEL [DBID]
AI3-28720 [DBID]
BRN 1325563 [DBID]
Caswell No. 349B [DBID]
EPA Pesticide Chemical Code 099201 [DBID]
HSDB 1583 [DBID]
IT 931 [DBID]
NSC 218452 [DBID]
NSC218452 [DBID]
ZINC01755317 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 402.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 197.0±28.7 °C
Index of Refraction: 1.776
Molar Refractivity: 74.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 61.94
ACD/KOC (pH 5.5): 667.29
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 61.94
ACD/KOC (pH 7.4): 667.29
Polar Surface Area: 132 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 94.3±5.0 dyne/cm
Molar Volume: 178.9±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) =  2.98
    Log Kow (Exper. database match) =  2.84
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.84E-011  (Modified Grain method)
    MP  (exp database):  225 deg C
    VP  (exp database):  2.03E-11 mm Hg at 25 deg C
    Subcooled liquid VP: 1.93E-009 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  26.31
       log Kow used: 2.84 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.14 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997); pH 7

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4848.9 mg/L
    Wat Sol (Exper. database match) =  0.14
       Exper. Ref:  TOMLIN,C (1997); pH 7

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-017  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 5.65E-11  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.310E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (exp database)
  Log Kaw used:  -8.636  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  11.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2341
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3346  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2454  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2422
   Biowin6 (MITI Non-Linear Model):   0.0319
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3294
 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):  2.57E-007 Pa (1.93E-009 mm Hg)
  Log Koa (Koawin est  ): 11.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.7 
       Octanol/air (Koa) model:  0.0735 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.855 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.4402 E-12 cm3/molecule-sec
      Half-Life =     0.523 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.279 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175437 E-17 cm3/molecule-sec
      Half-Life =     6.532 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  352
      Log Koc:  2.547 

 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 = 0.647 (BCF = 4.434)
       log Kow used: 2.84 (expkow database)

 Volatilization from Water:
    Henry LC:  5.65E-011 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.784E+007  hours   (7.432E+005 days)
    Half-Life from Model Lake : 1.946E+008  hours   (8.108E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       0.0455          11.6         1000       
   Water     14.2            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  0.228           8.1e+003     0          
     Persistence Time: 1.63e+003 hr




                    

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