ChemSpider 2D Image | XZ1800000 | C3H3N3O3

XZ1800000

  • Molecular FormulaC3H3N3O3
  • Average mass129.074 Da
  • Monoisotopic mass129.017441 Da
  • ChemSpider ID7668

More details:

Featured data source
The Merck Index Online

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

1,3,5-Triazinan-2,4,6-trion [German] [ACD/IUPAC Name]
1,3,5-Triazinane-2,4,6-trione [ACD/IUPAC Name]
1,3,5-Triazinane-2,4,6-trione [French] [ACD/IUPAC Name]
1,3,5-Triazine-2,4,6(1H,3H,5H)-trione [ACD/Index Name]
108-80-5 [RN]
126982 [Beilstein]
2,4,6-Trihydroxy-1,3,5-triazine
203-618-0 [EINECS]
MFCD00082990 [MDL number]
T6MVMVMVJ [WLN]
More...

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

H497R4QKTZ [DBID]
108-80-5; 504-19-8 [DBID]
185809_ALDRICH [DBID]
AI3-26483 [DBID]
AIDS019759 [DBID]
AIDS-019759 [DBID]
c0163 [DBID]
C06554 [DBID]
Caswell No. 862 [DBID]
CCRIS 5895 [DBID]
More...

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

Density: 2.0±0.1 g/cm3
Boiling Point: 793.4±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 119.4±3.0 kJ/mol
Flash Point: 433.6±28.2 °C
Index of Refraction: 1.748
Molar Refractivity: 26.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.41
ACD/LogD (pH 5.5): -5.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 99 Å2
Polarizability: 10.4±0.5 10-24cm3
Surface Tension: 176.6±3.0 dyne/cm
Molar Volume: 64.4±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.41E-011  (Modified Grain method)
    MP  (exp database):  360 deg C
    Subcooled liquid VP: 3.06E-007 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):  1994
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1339.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.74E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.756E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -12.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6861
   Biowin2 (Non-Linear Model)     :   0.7642
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9139  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6615  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3281
   Biowin6 (MITI Non-Linear Model):   0.2314
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  4.08E-005 Pa (3.06E-007 mm Hg)
  Log Koa (Koawin est  ): 14.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0735 
       Octanol/air (Koa) model:  61.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.726 
       Mackay model           :  0.855 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0000 E-12 cm3/molecule-sec
      Half-Life =     3.565 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    42.784 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.791 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.06
      Log Koc:  1.003 

 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 = 0.803 (BCF = 6.36)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  8.74E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.611E+010  hours   (3.171E+009 days)
    Half-Life from Model Lake : 8.303E+011  hours   (3.459E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       7.54e-005       85.6         1000       
   Water     23.4            360          1000       
   Soil      76.6            720          1000       
   Sediment  0.0782          3.24e+003    0          
     Persistence Time: 704 hr

Click to predict properties on the Chemicalize site


Advertisement