ChemSpider 2D Image | anaxirone | C11H15N3O5

anaxirone

  • Molecular FormulaC11H15N3O5
  • Average mass269.254 Da
  • Monoisotopic mass269.101166 Da
  • ChemSpider ID64353

More details:

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

1,2,4-Triazolidine-3,5-dione, 1,2,4-tris(oxiranylmethyl)- [ACD/Index Name]
1,2,4-triglycidyl urazol
1,2,4-Tris(2-oxiranylmethyl)-1,2,4-triazolidin-3,5-dion [German] [ACD/IUPAC Name]
1,2,4-Tris(2-oxiranylmethyl)-1,2,4-triazolidine-3,5-dione [ACD/IUPAC Name]
1,2,4-Tris(2-oxiranylméthyl)-1,2,4-triazolidine-3,5-dione [French] [ACD/IUPAC Name]
1,2,4-Tris(oxiran-2-ylmethyl)-1,2,4-triazolidine-3,5-dione
278-745-8 [EINECS]
77658-97-0 [RN]
Anaxirona [Spanish] [INN]
anaxirone [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 332488 [DBID]
NSC332488 [DBID]
NSC-332488 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 405.8±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 199.2±25.4 °C
Index of Refraction: 1.640
Molar Refractivity: 60.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -2.08
ACD/LogD (pH 5.5): -1.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.78
ACD/LogD (pH 7.4): -1.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.78
Polar Surface Area: 81 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 75.4±3.0 dyne/cm
Molar Volume: 168.6±3.0 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) =  -1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-008  (Modified Grain method)
    Subcooled liquid VP: 1.67E-006 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):  2.013e+004
       log Kow used: -1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18829 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Diepoxides
       Hydrazines
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.46E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.304E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.58  (KowWin est)
  Log Kaw used:  -15.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4227
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5781  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4300  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1603
   Biowin6 (MITI Non-Linear Model):   0.0187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0994
 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):  0.000223 Pa (1.67E-006 mm Hg)
  Log Koa (Koawin est  ): 13.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0135 
       Octanol/air (Koa) model:  24.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.327 
       Mackay model           :  0.519 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.6252 E-12 cm3/molecule-sec
      Half-Life =     0.574 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.891 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.423 (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]:
  Total Ka (acid-catalyzed) at 25 deg C :  2.887E-002  L/mol-sec
  Ka Half-Life at pH 7:       7.608  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.58 (estimated)

 Volatilization from Water:
    Henry LC:  6.46E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.487E+014  hours   (6.197E+012 days)
    Half-Life from Model Lake : 1.622E+015  hours   (6.76E+013 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       1.49e-010       13.8         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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