ChemSpider 2D Image | 2,4,6-TRIMETHOXY-S-TRIAZINE | C6H9N3O3

2,4,6-TRIMETHOXY-S-TRIAZINE

  • Molecular FormulaC6H9N3O3
  • Average mass171.154 Da
  • Monoisotopic mass171.064392 Da
  • ChemSpider ID12844

More details:






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

1,3,5-Triazine, 2,4,6-trimethoxy- [ACD/Index Name]
2,4,6-Trimethoxy-1,3,5-triazin [German] [ACD/IUPAC Name]
2,4,6-Trimethoxy-1,3,5-triazine [ACD/IUPAC Name]
2,4,6-Triméthoxy-1,3,5-triazine [French] [ACD/IUPAC Name]
2,4,6-TRIMETHOXY-S-TRIAZINE
212-896-2 [EINECS]
877-89-4 [RN]
MFCD00142809 [MDL number]
s-Triazine, 2,4,6-trimethoxy-
"TRIMETHOXY-1,3,5-TRIAZINE"
More...

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

407879_ALDRICH [DBID]
AI3-08193 [DBID]
ZINC00395577 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 281.2±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 49.9±3.0 kJ/mol
    Flash Point: 103.1±12.9 °C
    Index of Refraction: 1.487
    Molar Refractivity: 40.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.33
    ACD/LogD (pH 5.5): 0.56
    ACD/BCF (pH 5.5): 1.56
    ACD/KOC (pH 5.5): 47.87
    ACD/LogD (pH 7.4): 0.56
    ACD/BCF (pH 7.4): 1.56
    ACD/KOC (pH 7.4): 47.88
    Polar Surface Area: 66 Å2
    Polarizability: 16.1±0.5 10-24cm3
    Surface Tension: 42.2±3.0 dyne/cm
    Molar Volume: 141.1±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) =  2.73
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  256.74  (Adapted Stein & Brown method)
        Melting Pt (deg C):  81.43  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00544  (Modified Grain method)
        Subcooled liquid VP: 0.0188 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):  283.9
           log Kow used: 2.73 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.6205e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Triazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.90E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.315E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.73  (KowWin est)
      Log Kaw used:  -5.110  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.840
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0713
       Biowin2 (Non-Linear Model)     :   0.8317
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4007  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7746  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.9067
       Biowin6 (MITI Non-Linear Model):   0.0005
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.0532
     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):  2.51 Pa (0.0188 mm Hg)
      Log Koa (Koawin est  ): 7.840
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.2E-006 
           Octanol/air (Koa) model:  1.7E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  4.32E-005 
           Mackay model           :  9.57E-005 
           Octanol/air (Koa) model:  0.00136 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   2.5859 E-12 cm3/molecule-sec
          Half-Life =     4.136 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    49.636 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 6.95E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  46.43
          Log Koc:  1.667 
    
     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 = 1.081 (BCF = 12.05)
           log Kow used: 2.73 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.9E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       4033  hours   (168 days)
        Half-Life from Model Lake :  4.41E+004  hours   (1838 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.96  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     3.84  percent
        Total to Air:                0.01  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.83            99.3         1000       
       Water     17.2            900          1000       
       Soil      81.8            1.8e+003     1000       
       Sediment  0.22            8.1e+003     0          
         Persistence Time: 1.32e+003 hr
    
    
    
    
                        

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