ChemSpider 2D Image | 1,3,5-TRIMETHYLCYANURIC ACID | C6H9N3O3

1,3,5-TRIMETHYLCYANURIC ACID

  • Molecular FormulaC6H9N3O3
  • Average mass171.154 Da
  • Monoisotopic mass171.064392 Da
  • ChemSpider ID12670

More details:

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

1,3,5-triazine-2,4,6(1h,3h,5h)-trione, 1,3,5-tri
1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-trimethyl- [ACD/Index Name]
1,3,5-Trimethyl-1,3,5-triazinan-2,4,6-trion [German] [ACD/IUPAC Name]
1,3,5-Trimethyl-1,3,5-triazinane-2,4,6-trione [ACD/IUPAC Name]
1,3,5-Triméthyl-1,3,5-triazinane-2,4,6-trione [French] [ACD/IUPAC Name]
1,3,5-TRIMETHYLCYANURIC ACID
s-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-trimethyl-
1,3,5-Triazine-2,4,6 (1H,3H,5H)-trione, 1, 3,5-trimethyl-
1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-trimethyl- (9CI)
1,3,5-Trimethyl-2,4, 6-trioxohexahydrotriazine
More...

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

NSC 9322 [DBID]
NSC9322 [DBID]
ZINC00133523 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 274.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.2±3.0 kJ/mol
Flash Point: 122.4±11.1 °C
Index of Refraction: 1.517
Molar Refractivity: 39.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -2.91
ACD/LogD (pH 5.5): -0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.81
ACD/LogD (pH 7.4): -0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.81
Polar Surface Area: 61 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 129.1±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000205  (Modified Grain method)
    MP  (exp database):  176.5 deg C
    BP  (exp database):  274 deg C
    Subcooled liquid VP: 0.00767 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):  375.7
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.094 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.25E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.229E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -11.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6661
   Biowin2 (Non-Linear Model)     :   0.6407
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8209  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6008  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2042
   Biowin6 (MITI Non-Linear Model):   0.0865
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5974
 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):  1.02 Pa (0.00767 mm Hg)
  Log Koa (Koawin est  ): 14.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.93E-006 
       Octanol/air (Koa) model:  25.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000106 
       Mackay model           :  0.000235 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.6728 E-12 cm3/molecule-sec
      Half-Life =     2.289 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.468 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00017 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.51
      Log Koc:  1.312 

 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 = 1.291 (BCF = 19.56)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  9.25E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.281E+009  hours   (3.45E+008 days)
    Half-Life from Model Lake : 9.034E+010  hours   (3.764E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       1.66e-006       54.9         1000       
   Water     18.2            360          1000       
   Soil      81.6            720          1000       
   Sediment  0.147           3.24e+003    0          
     Persistence Time: 758 hr

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