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Search term: MF = 'C_{10}H_{20}N_{8}OP_{2}S'
ChemSpider 2D Image | PENTAAZIRIDINOCYCLODIPHOSPHATHIAZENE | C10H20N8OP2S

PENTAAZIRIDINOCYCLODIPHOSPHATHIAZENE

  • Molecular FormulaC10H20N8OP2S
  • Average mass362.331 Da
  • Monoisotopic mass362.095612 Da
  • ChemSpider ID65478

More details:

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

1,3,3,5,5-Pentakis(1-aziridinyl)-1λ4,2,4,6,3λ5,5λ5-thiatriazadiphosphinin-1-oxid [German] [ACD/IUPAC Name]
1,3,3,5,5-Pentakis(1-aziridinyl)-1λ4,2,4,6,3λ5,5λ5-thiatriazadiphosphinine 1-oxide [ACD/IUPAC Name]
1,3,3,5,5-Pentakis(aziridin-1-yl)-1λ4,2,4,6,3λ5,5λ5-thiatriazadiphosphinine 1-oxide
1-Oxyde de 1,3,3,5,5-pentakis(1-aziridinyl)-1λ4,2,4,6,3λ5,5λ5-thiatriazadiphosphinine [French] [ACD/IUPAC Name]
1λ4-1,2,4,6,3,5-Thiatriazadiphosphorine, 1,3,3,5,5-pentakis(1-aziridinyl)-3,3,5,5-tetrahydro-, 1-oxide [ACD/Index Name]
77680-87-6 [RN]
PENTAAZIRIDINOCYCLODIPHOSPHATHIAZENE
1,3,3,5,5-Pentaaziridino-1-thia-2,4,6-triaza-3,5-diphosphorine-1-oxide
1,3,3,5,5-Pentakis-aziridin-1-yl-1λ*4*,3λ*5*,5λ*5*-[1,2,4,6,3,5]thiatriazadiphosphinine 1-oxide
1H-1,2,4,6,3,5-Thiatriazadiphosphorine, 1,3,3,5, 5-pentakis(1-aziridinyl)-3,3,5,5-tetrahydro-, 1-oxide
More...

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

6486L9A934 [DBID]
BRN 5652899 [DBID]
NSC 321222 [DBID]
NSC-32122 [DBID]
NSC321222 [DBID]
UNII:6486L9A934 [DBID]

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

Density: 2.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 2.158
Molar Refractivity: 84.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 5
#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: 71 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 174.3±7.0 dyne/cm
Molar Volume: 154.6±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) =  -2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.41E-010  (Modified Grain method)
    Subcooled liquid VP: 5.45E-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):  4.757e+005
       log Kow used: -2.30 (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 :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.424E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5750
   Biowin2 (Non-Linear Model)     :   0.1056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3985  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3250  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1685
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3641
 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):  7.27E-006 Pa (5.45E-008 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.413 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.937 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.1368 E-12 cm3/molecule-sec
      Half-Life =     0.409 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.911 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.389E+004
      Log Koc:  4.143 

 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: -2.30 (estimated)

 Volatilization from Water:
    Henry LC:  6.42E-016 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.735E+012  hours   (7.228E+010 days)
    Half-Life from Model Lake : 1.893E+013  hours   (7.885E+011 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       2.09e-007       9.82         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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