ChemSpider 2D Image | phosphazine | C8H12N5OP

phosphazine

  • Molecular FormulaC8H12N5OP
  • Average mass225.188 Da
  • Monoisotopic mass225.077942 Da
  • ChemSpider ID87268

More details:

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

882-58-6 [RN]
Amide P,P-bis(1-aziridinyl)-N-2-pyrimidinylphosphinique [French] [ACD/IUPAC Name]
P,P-Bis(1-aziridinyl)-N-2-pyrimidinylphosphinamid [German] [ACD/IUPAC Name]
P,P-Bis(1-aziridinyl)-N-2-pyrimidinylphosphinic amide [ACD/IUPAC Name]
phosphazine
Phosphemide
Phosphinic amide, P,P-bis(1-aziridinyl)-N-2-pyrimidinyl- [ACD/Index Name]
5-25-10-00082 [Beilstein]
5-25-10-00082 (Beilstein Handbook Reference) [Beilstein]
Di(ethylenimide)pirimidyl-2-amido-phosphorous acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6R8R28YP6Z [DBID]
BRN 0615892 [DBID]
NCIOpen2_004504 [DBID]
NSC 84412 [DBID]
NSC84412 [DBID]
UNII:6R8R28YP6Z [DBID]
UNII-6R8R28YP6Z [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 396.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 193.7±23.2 °C
Index of Refraction: 1.649
Molar Refractivity: 54.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -4.36
ACD/LogD (pH 5.5): -0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.49
ACD/LogD (pH 7.4): -0.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.49
Polar Surface Area: 71 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 77.9±5.0 dyne/cm
Molar Volume: 150.9±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) =  -0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000109 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):  2.187e+005
       log Kow used: -0.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.010E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.97  (KowWin est)
  Log Kaw used:  -10.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.934
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6403
   Biowin2 (Non-Linear Model)     :   0.4529
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7015  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5228  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1458
   Biowin6 (MITI Non-Linear Model):   0.0648
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0697
 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):  0.0145 Pa (0.000109 mm Hg)
  Log Koa (Koawin est  ): 9.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000206 
       Octanol/air (Koa) model:  0.00211 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0074 
       Mackay model           :  0.0162 
       Octanol/air (Koa) model:  0.144 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.8866 E-12 cm3/molecule-sec
      Half-Life =     0.598 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.176 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.881E+009  hours   (1.2E+008 days)
    Half-Life from Model Lake : 3.143E+010  hours   (1.309E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       4.31e-006       14.4         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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