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

Trimethyl 1,3,5-triazinane-1,3,5-tricarboxylate

  • Molecular FormulaC9H15N3O6
  • Average mass261.232 Da
  • Monoisotopic mass261.096100 Da
  • ChemSpider ID466713

More details:






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

1,3,5-Triazinane-1,3,5-tricarboxylate de triméthyle [French] [ACD/IUPAC Name]
1,3,5-Triazine-1,3,5(2H,4H,6H)-tricarboxylic acid, trimethyl ester [ACD/Index Name]
Trimethyl 1,3,5-triazinane-1,3,5-tricarboxylate [ACD/IUPAC Name]
Trimethyl-1,3,5-triazinan-1,3,5-tricarboxylat [German] [ACD/IUPAC Name]
55148-10-2 [RN]
c9h15n3o6
hexahydro-1,3,5-triazine-1,3,5-tricarboxylic acid, trimethyl ester

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

MLS000038162 [DBID]
SMR000037226 [DBID]
ZINC04765239 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 373.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 179.6±26.5 °C
Index of Refraction: 1.508
Molar Refractivity: 57.4±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.35
ACD/LogD (pH 5.5): -0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.38
ACD/LogD (pH 7.4): -0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.38
Polar Surface Area: 89 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 192.5±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) =  -1.17

 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):  1.006e+004
       log Kow used: -1.17 (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:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.287E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.17  (KowWin est)
  Log Kaw used:  -6.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8618
   Biowin2 (Non-Linear Model)     :   0.9111
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4817  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0517  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1351
   Biowin6 (MITI Non-Linear Model):   0.0478
 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  ): 4.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6E-005 
       Octanol/air (Koa) model:  1.91E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000936 
       Mackay model           :  0.00207 
       Octanol/air (Koa) model:  1.52E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.6709 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.765 Hrs
   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    :  230.5
      Log Koc:  2.363 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.919E-012  L/mol-sec
  Kb Half-Life at pH 8: 3.174E+009  years  
  Kb Half-Life at pH 7: 3.174E+010  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.443E+004  hours   (1851 days)
    Half-Life from Model Lake : 4.848E+005  hours   (2.02E+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       0.0919          1.53         1000       
   Water     51.9            900          1000       
   Soil      47.9            1.8e+003     1000       
   Sediment  0.0997          8.1e+003     0          
     Persistence Time: 654 hr




                    

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