ChemSpider 2D Image | 4,6-Bis(1-aziridinyl)-N~2~,N~2~,N~4~,N~6~-tetramethyl-1,3,5,2lambda~5~,4lambda~5~,6lambda~5~-triazatriphosphinine-2,2,4,6-tetramine | C8H24N9P3

4,6-Bis(1-aziridinyl)-N2,N2,N4,N6-tetramethyl-1,3,5,2λ5,4λ5,6λ5-triazatriphosphinine-2,2,4,6-tetramine

  • Molecular FormulaC8H24N9P3
  • Average mass339.258 Da
  • Monoisotopic mass339.136749 Da
  • ChemSpider ID113364

More details:

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

1,3,5,2,4,6-Triazatriphosphorine-2,2,4,6-tetramine, 4,6-bis(1-aziridinyl)-2,2,4,4,6,6-hexahydro-N2,N2,N4,N6-tetramethyl- [ACD/Index Name]
4,6-Bis(1-aziridinyl)-N2,N2,N4,N6-tetramethyl-1,3,5,2λ5,4λ5,6λ5-triazatriphosphinin-2,2,4,6-tetramin [German] [ACD/IUPAC Name]
4,6-Bis(1-aziridinyl)-N2,N2,N4,N6-tetramethyl-1,3,5,2λ5,4λ5,6λ5-triazatriphosphinine-2,2,4,6-tetramine [ACD/IUPAC Name]
4,6-Bis(1-aziridinyl)-N2,N2,N4,N6-tétraméthyl-1,3,5,2λ5,4λ5,6λ5-triazatriphosphinine-2,2,4,6-tétramine [French] [ACD/IUPAC Name]
1,3,5,2,4,6-Triazatriphoaphorine, 2,4-bis(1-aziridinyl)-2,2,4,4,6,6-hexahydro-2,4,6,6-tetrakis(methylamino)-
1,3,5,2,4,6-Triazatriphosphorine, 2,6-bis(1-aziridinyl)- 2,4,4, 6-tetrakis(methylamino)-, trans
1,3-Azp
1,3-Diaziridino-2,4,6-triaza-1,3,5,5-tetraaminomethyl-1,3,5-triphosphorin
101395-77-1 [RN]
N(3)P(3)Az(2)(Nhme)4

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.805
Molar Refractivity: 80.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 6
#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: 93 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 97.7±7.0 dyne/cm
Molar Volume: 188.3±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) =  0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-008  (Modified Grain method)
    Subcooled liquid VP: 8.25E-007 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):  2954
       log Kow used: 0.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  645.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.660E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.45  (KowWin est)
  Log Kaw used:  -20.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5860
   Biowin2 (Non-Linear Model)     :   0.1408
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4494  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3583  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2166
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0377
 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):  0.00011 Pa (8.25E-007 mm Hg)
  Log Koa (Koawin est  ): 21.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0273 
       Octanol/air (Koa) model:  5.9E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.496 
       Mackay model           :  0.686 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.9139 E-12 cm3/molecule-sec
      Half-Life =     0.597 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.165 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.591 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.256E+004
      Log Koc:  4.721 

 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: 0.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.757E+019  hours   (1.566E+018 days)
    Half-Life from Model Lake : 4.099E+020  hours   (1.708E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       9.18e-016       14.3         1000       
   Water     44.6            900          1000       
   Soil      55.3            1.8e+003     1000       
   Sediment  0.088           8.1e+003     0          
     Persistence Time: 998 hr

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