ChemSpider 2D Image | 3,14-Dithia-2,4-diphosphatetracyclo[7.3.1.1~2,4~.0~5,13~]tetradeca-1(12),5,7,9(13),10-pentaene 2,4-disulfide | C10H6P2S4

3,14-Dithia-2,4-diphosphatetracyclo[7.3.1.12,4.05,13]tetradeca-1(12),5,7,9(13),10-pentaene 2,4-disulfide

  • Molecular FormulaC10H6P2S4
  • Average mass316.362 Da
  • Monoisotopic mass315.882751 Da
  • ChemSpider ID9419032

More details:






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

1,3-Epithio-1H,3H-naphtho[1,8-cd][1,2,6]thiadiphosphorin, 1,3-disulfide [ACD/Index Name]
2,4-Disulfure de 3,14-dithia-2,4-diphosphatétracyclo[7.3.1.12,4.05,13]tétradéca-1(12),5,7,9(13),10-pentaène [French] [ACD/IUPAC Name]
3,14-Dithia-2,4-diphosphatetracyclo[7.3.1.12,4.05,13]tetradeca-1(12),5,7,9(13),10-pentaen-2,4-disulfid [German] [ACD/IUPAC Name]
3,14-Dithia-2,4-diphosphatetracyclo[7.3.1.12,4.05,13]tetradeca-1(12),5,7,9(13),10-pentaene 2,4-disulfide [ACD/IUPAC Name]
ナフタレン-1,8-ジイル-1,3,2,4-ジチアホスフェタン-2,4-ジスルフィド [Japanese]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 513.8±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 264.6±25.4 °C
Index of Refraction: 1.884
Molar Refractivity: 83.7±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 134 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 101.2±5.0 dyne/cm
Molar Volume: 182.3±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-006  (Modified Grain method)
    Subcooled liquid VP: 2.46E-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):  1.702
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.818 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.965E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -4.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.956
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5969
   Biowin2 (Non-Linear Model)     :   0.1849
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5001  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3913  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1797
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2635
 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):  0.000328 Pa (2.46E-006 mm Hg)
  Log Koa (Koawin est  ): 7.956
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00915 
       Octanol/air (Koa) model:  2.22E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.248 
       Mackay model           :  0.423 
       Octanol/air (Koa) model:  0.00177 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.6000 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.006 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.335 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2595
      Log Koc:  3.414 

 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 = 1.691 (BCF = 49.13)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2986  hours   (124.4 days)
    Half-Life from Model Lake : 3.272E+004  hours   (1363 days)

 Removal In Wastewater Treatment:
    Total removal:               6.76  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0872          2.01         1000       
   Water     18.8            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.55            8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

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