ChemSpider 2D Image | 3,5,7-Trithia-1,2,4,6-tetraphosphatricyclo[2.2.1.0~2,6~]heptane | P4S3

3,5,7-Trithia-1,2,4,6-tetraphosphatricyclo[2.2.1.02,6]heptane

  • Molecular FormulaP4S3
  • Average mass220.090 Da
  • Monoisotopic mass219.811249 Da
  • ChemSpider ID14134

More details:

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

3,5,7-Trithia-1,2,4,6-tetraphosphatricyclo[2.2.1.02,6]heptane
3,5,7-Trithia-1,2,4,6-tetraphosphatricyclo[2.2.1.02,6]heptan [German] [ACD/IUPAC Name]
3,5,7-Trithia-1,2,4,6-tetraphosphatricyclo[2.2.1.02,6]heptane [ACD/Index Name] [ACD/IUPAC Name]
3,5,7-Trithia-1,2,4,6-tétraphosphatricyclo[2.2.1.02,6]heptane [French] [ACD/IUPAC Name]
1314-85-8 [RN]
215-245-0 [EINECS]
3,5,7-TRITHIA-1,2,4,6-TETRAPHOSPHATRICYCLO(2.2.1.0(2,6))HEPTANE
3,5,7-Trithia-1,2,4,6-tetraphosphatricyclo(2.2.1.02,6)heptane
EINECS 215-245-0
Phosphorous sesquisulfide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-15014 [DBID]
HSDB 1257 [DBID]
UN1341 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.20
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: 130 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-014  (Modified Grain method)
    Subcooled liquid VP: 1.83E-011 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):  2.77e+004
       log Kow used: 0.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  460.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.87E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.878E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.11  (KowWin est)
  Log Kaw used:  -3.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6428
   Biowin2 (Non-Linear Model)     :   0.4709
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7128  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5302  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0574
   Biowin6 (MITI Non-Linear Model):   0.0213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  2.44E-009 Pa (1.83E-011 mm Hg)
  Log Koa (Koawin est  ): 3.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E+003 
       Octanol/air (Koa) model:  2E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1.6E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  286.9
      Log Koc:  2.458 

 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: 0.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        226  hours   (9.415 days)
    Half-Life from Model Lake :       2589  hours   (107.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.27            1e+005       1000       
   Water     46.4            900          1000       
   Soil      52.3            1.8e+003     1000       
   Sediment  0.0902          8.1e+003     0          
     Persistence Time: 870 hr

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