ChemSpider 2D Image | Hexachlorophosphazene | Cl6N3P3

Hexachlorophosphazene

  • Molecular FormulaCl6N3P3
  • Average mass347.659 Da
  • Monoisotopic mass344.743622 Da
  • ChemSpider ID190959

More details:






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

1,3,5,2,4,6-Triazatriphosphorine, 2,2,4,4,6,6-hexachloro-2,2,4,4,6,6-hexahydro- [ACD/Index Name]
2,2,4,4,6,6-Hexachlor-1,3,5,2λ5,4λ5,6λ5-triazatriphosphinin [German] [ACD/IUPAC Name]
2,2,4,4,6,6-Hexachloro-1,3,5,2λ5,4λ5,6λ5-triazatriphosphinine [ACD/IUPAC Name]
2,2,4,4,6,6-Hexachloro-1,3,5,2λ5,4λ5,6λ5-triazatriphosphinine [French] [ACD/IUPAC Name]
2,2,4,4,6,6-Hexachlorocyclotriphosphazatriene
213-376-8 [EINECS]
hexachlorocyclotriphosphazatriene
Hexachlorophosphazene [Wiki]
[940-71-6]
1,3,5,2,4,6-Triazatriphosphorine, 2,2,4,4,6, 6-hexachloro-2,2,4,4,6,6-hexahydro-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

230286_ALDRICH [DBID]
481947_ALDRICH [DBID]
AI3-24917 [DBID]
AIDS011557 [DBID]
AIDS-011557 [DBID]
NSC 209799 [DBID]
NSC 2667 [DBID]
NSC209799 [DBID]
NSC2667 [DBID]

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

Density: 2.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.790
Molar Refractivity: 57.3±0.5 cm3
#H bond acceptors: 3
#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: 39 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 120.8±7.0 dyne/cm
Molar Volume: 135.4±7.0 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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  663.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-015  (Modified Grain method)
    Subcooled liquid VP: 1.59E-012 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):  6.826
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8844 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.68E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.253E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -6.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5820
   Biowin2 (Non-Linear Model)     :   0.1270
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4309  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3461  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3221
   Biowin6 (MITI Non-Linear Model):   0.0005
 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):  2.12E-010 Pa (1.59E-012 mm Hg)
  Log Koa (Koawin est  ): 9.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+004 
       Octanol/air (Koa) model:  0.00209 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.143 

 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    :  2221
      Log Koc:  3.347 

 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 = 1.980 (BCF = 95.43)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.258E+005  hours   (5240 days)
    Half-Life from Model Lake : 1.372E+006  hours   (5.717E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.506           1e+005       1000       
   Water     12.6            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.873           8.1e+003     0          
     Persistence Time: 1.65e+003 hr




                    

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