ChemSpider 2D Image | (4,9-Dioxo-4,9-dihydronaphtho[2,3-d][1,3]dithiol-2-ylidene)malononitrile | C14H4N2O2S2

(4,9-Dioxo-4,9-dihydronaphtho[2,3-d][1,3]dithiol-2-ylidene)malononitrile

  • Molecular FormulaC14H4N2O2S2
  • Average mass296.324 Da
  • Monoisotopic mass295.971405 Da
  • ChemSpider ID8147381

More details:

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

(4,9-Dioxo-4,9-dihydronaphtho[2,3-d][1,3]dithiol-2-yliden)malononitril [German] [ACD/IUPAC Name]
(4,9-Dioxo-4,9-dihydronaphtho[2,3-d][1,3]dithiol-2-ylidene)malononitrile [ACD/IUPAC Name]
(4,9-Dioxo-4,9-dihydronaphto[2,3-d][1,3]dithiol-2-ylidène)malononitrile [French] [ACD/IUPAC Name]
Propanedinitrile, 2-(4,9-dihydro-4,9-dioxonaphtho[2,3-d]-1,3-dithiol-2-ylidene)- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 444.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.2±3.0 kJ/mol
Flash Point: 222.3±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: 1.77
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 46.20
ACD/KOC (pH 5.5): 540.97
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 46.20
ACD/KOC (pH 7.4): 540.97
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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-010  (Modified Grain method)
    Subcooled liquid VP: 1.4E-008 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):  310.8
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4848.9 mg/L

 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
 Henrys LC [VP/WSol estimate using EPI values]:  1.530E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -14.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.379
      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):  1.87E-006 Pa (1.4E-008 mm Hg)
  Log Koa (Koawin est  ): 16.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61 
       Octanol/air (Koa) model:  5.87E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 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): 0.988 (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 = -0.320 (BCF = 0.4786)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.591E+013  hours   (1.08E+012 days)
    Half-Life from Model Lake : 2.826E+014  hours   (1.178E+013 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       4e-008          11.6         1000       
   Water     31.3            900          1000       
   Soil      68.6            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.22e+003 hr

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