ChemSpider 2D Image | 6,6-Dichloro-N~2~,N~2~,N~4~,N~4~-tetrakis(2-methyl-2-propanyl)-1,3,5,2lambda~5~,4lambda~5~,6lambda~5~-triazatriphosphinine-2,2,4,4-tetramine | C16H40Cl2N7P3

6,6-Dichloro-N2,N2,N4,N4-tetrakis(2-methyl-2-propanyl)-1,3,5,2λ5,4λ5,6λ5-triazatriphosphinine-2,2,4,4-tetramine

  • Molecular FormulaC16H40Cl2N7P3
  • Average mass494.363 Da
  • Monoisotopic mass493.193512 Da
  • ChemSpider ID10458698

More details:

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

1,3,5,2,4,6-Triazatriphosphorine-2,2,4,4-tetramine, 6,6-dichloro-N2,N2,N4,N4-tetrakis(1,1-dimethylethyl)-2,2,4,4,6,6-hexahydro- [ACD/Index Name]
6,6-Dichlor-N2,N2,N4,N4-tetrakis(2-methyl-2-propanyl)-1,3,5,2λ5,4λ5,6λ5-triazatriphosphinin-2,2,4,4-tetramin [German] [ACD/IUPAC Name]
6,6-Dichloro-N2,N2,N4,N4-tetrakis(2-methyl-2-propanyl)-1,3,5,2λ5,4λ5,6λ5-triazatriphosphinine-2,2,4,4-tetramine [ACD/IUPAC Name]
6,6-Dichloro-N2,N2,N4,N4-tétrakis(2-méthyl-2-propanyl)-1,3,5,2λ5,4λ5,6λ5-triazatriphosphinine-2,2,4,4-tétramine [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.561
Molar Refractivity: 124.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 8
#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: 87 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 45.2±7.0 dyne/cm
Molar Volume: 385.5±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) =  6.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.4E-010  (Modified Grain method)
    Subcooled liquid VP: 6.8E-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):  0.003053
       log Kow used: 6.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.083752 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.17E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.790E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.33  (KowWin est)
  Log Kaw used:  -14.675  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2235
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2582  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5207  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4832
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4557
 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):  9.07E-006 Pa (6.8E-008 mm Hg)
  Log Koa (Koawin est  ): 21.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.331 
       Octanol/air (Koa) model:  2.48E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.923 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0074 E-12 cm3/molecule-sec
      Half-Life =     5.328 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    63.941 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.023E+006
      Log Koc:  6.480 

 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 = 4.174 (BCF = 1.494e+004)
       log Kow used: 6.33 (estimated)

 Volatilization from Water:
    Henry LC:  5.17E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.518E+013  hours   (1.049E+012 days)
    Half-Life from Model Lake : 2.747E+014  hours   (1.145E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.37  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       9.48e-010       128          1000       
   Water     0.902           4.32e+003    1000       
   Soil      56.8            8.64e+003    1000       
   Sediment  42.3            3.89e+004    0          
     Persistence Time: 1.39e+004 hr

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