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ChemSpider 2D Image | 1,3,5-Triacetoxy-1,3,5-triazinane | C9H15N3O6

1,3,5-Triacetoxy-1,3,5-triazinane

  • Molecular FormulaC9H15N3O6
  • Average mass261.232 Da
  • Monoisotopic mass261.096100 Da
  • ChemSpider ID468871

More details:

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

1,3,5-Triacetoxy-1,3,5-triazinan [German] [ACD/IUPAC Name]
1,3,5-Triacetoxy-1,3,5-triazinane [ACD/IUPAC Name]
1,3,5-Triacétoxy-1,3,5-triazinane [French] [ACD/IUPAC Name]
1,3,5-Triacetoxy-hexahydro-1,3,5-triazine
1,3,5-Triazine, 1,3,5-tris(acetyloxy)hexahydro- [ACD/Index Name]
1,3,5-Tris(acetyloxy)-1,3,5-triazinane
58793-61-6 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 351.8±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.7±3.0 kJ/mol
Flash Point: 166.6±30.7 °C
Index of Refraction: 1.537
Molar Refractivity: 58.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -2.48
ACD/LogD (pH 5.5): -1.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.70
ACD/LogD (pH 7.4): -1.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.70
Polar Surface Area: 89 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 56.4±5.0 dyne/cm
Molar Volume: 188.5±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) =  -4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000184  (Modified Grain method)
    Subcooled liquid VP: 0.000867 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):  1e+006
       log Kow used: -4.30 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.325E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.30  (KowWin est)
  Log Kaw used:  -6.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6232
   Biowin2 (Non-Linear Model)     :   0.3316
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6219  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4708  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0046
   Biowin6 (MITI Non-Linear Model):   0.0141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2373
 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):  0.116 Pa (0.000867 mm Hg)
  Log Koa (Koawin est  ): 1.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6E-005 
       Octanol/air (Koa) model:  1.52E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000936 
       Mackay model           :  0.00207 
       Octanol/air (Koa) model:  1.22E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 440.4715 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.484 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0015 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  84.15
      Log Koc:  1.925 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.974E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.064  days   
  Kb Half-Life at pH 7:      40.641  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -4.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.78E+004  hours   (1991 days)
    Half-Life from Model Lake : 5.215E+005  hours   (2.173E+004 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       0.0427          0.583        1000       
   Water     53.1            900          1000       
   Soil      46.8            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 613 hr

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