ChemSpider 2D Image | (S,S,S)-Triglycidyl Isocyanurate | C12H15N3O6

(S,S,S)-Triglycidyl Isocyanurate

  • Molecular FormulaC12H15N3O6
  • Average mass297.264 Da
  • Monoisotopic mass297.096100 Da
  • ChemSpider ID9372321

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(S,S,S)-Triglycidyl Isocyanurate
1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris[(2S)-oxiranylmethyl]- [ACD/Index Name]
1,3,5-Tris[(2S)-2-oxiranylmethyl]-1,3,5-triazinan-2,4,6-trion [German] [ACD/IUPAC Name]
1,3,5-Tris[(2S)-2-oxiranylmethyl]-1,3,5-triazinane-2,4,6-trione [ACD/IUPAC Name]
1,3,5-Tris[(2S)-2-oxiranylméthyl]-1,3,5-triazinane-2,4,6-trione [French] [ACD/IUPAC Name]
1,3,5-Tris[(2S)-oxiran-2-ylmethyl]-1,3,5-triazinane-2,4,6-trione
240408-81-5 [RN]
Isocyanuric Acid (S,S,S)-Triglycidyl Ester
Triglycidyl Isocyanurate
TRIGLYCIDYL ISOCYANURATE, (S,S,S)-
More...

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

T9X7TNF4X2 [DBID]
UNII:T9X7TNF4X2 [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: 501.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.0±3.0 kJ/mol
Flash Point: 256.9±20.4 °C
Index of Refraction: 1.635
Molar Refractivity: 65.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -2.77
ACD/LogD (pH 5.5): -1.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.86
ACD/LogD (pH 7.4): -1.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.86
Polar Surface Area: 99 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 77.2±3.0 dyne/cm
Molar Volume: 182.9±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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.63E-011  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  1191
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  407.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.41E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.163E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -18.415  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4361
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5162  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3896  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0769
   Biowin6 (MITI Non-Linear Model):   0.0084
 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):  1.53E-006 Pa (1.15E-008 mm Hg)
  Log Koa (Koawin est  ): 19.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96 
       Octanol/air (Koa) model:  1.04E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 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): 0.99 (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 = 0.228 (BCF = 1.69)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  9.41E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.073E+017  hours   (4.47E+015 days)
    Half-Life from Model Lake :  1.17E+018  hours   (4.876E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       1.31e-011       13.8         1000       
   Water     37.9            900          1000       
   Soil      62              1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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