ChemSpider 2D Image | 3-Methoxy-1,2,4-triazine | C4H5N3O

3-Methoxy-1,2,4-triazine

  • Molecular FormulaC4H5N3O
  • Average mass111.102 Da
  • Monoisotopic mass111.043259 Da
  • ChemSpider ID252918

More details:






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

1,2,4-Triazine, 3-methoxy- [ACD/Index Name]
28735-22-0 [RN]
3-Methoxy-[1,2,4]triazine
3-Methoxy-1,2,4-triazin [German] [ACD/IUPAC Name]
3-Methoxy-1,2,4-triazine [ACD/IUPAC Name]
3-Méthoxy-1,2,4-triazine [French] [ACD/IUPAC Name]
"3-METHOXY-1,2,4-TRIAZINE"
[28735-22-0] [RN]
1,2,4-Triazine,3-methoxy-
28948-54-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-842/32231045 [DBID]
NSC146047 [DBID]
ZINC00967392 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 209.6±23.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 42.8±3.0 kJ/mol
    Flash Point: 75.7±12.9 °C
    Index of Refraction: 1.496
    Molar Refractivity: 27.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.61
    ACD/LogD (pH 5.5): -0.35
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 15.30
    ACD/LogD (pH 7.4): -0.35
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 15.30
    Polar Surface Area: 48 Å2
    Polarizability: 10.8±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 93.1±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) =  -0.11
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  224.30  (Adapted Stein & Brown method)
        Melting Pt (deg C):  44.22  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.0657  (Modified Grain method)
        Subcooled liquid VP: 0.0983 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):  1.339e+005
           log Kow used: -0.11 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  7.6825e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Triazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.41E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.173E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.11  (KowWin est)
      Log Kaw used:  -4.582  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  4.472
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8266
       Biowin2 (Non-Linear Model)     :   0.9754
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8955  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7646  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5937
       Biowin6 (MITI Non-Linear Model):   0.7111
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7437
     Ready Biodegradability Prediction:   YES
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  13.1 Pa (0.0983 mm Hg)
      Log Koa (Koawin est  ): 4.472
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.29E-007 
           Octanol/air (Koa) model:  7.28E-009 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  8.27E-006 
           Mackay model           :  1.83E-005 
           Octanol/air (Koa) model:  5.82E-007 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   2.4839 E-12 cm3/molecule-sec
          Half-Life =     4.306 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    51.674 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1.33E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  20.84
          Log Koc:  1.319 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: -0.11 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.41E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      963.8  hours   (40.16 days)
        Half-Life from Model Lake :  1.06E+004  hours   (441.8 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.89  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  percent
        Total to Air:                0.04  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       4.31            103          1000       
       Water     44.1            360          1000       
       Soil      51.6            720          1000       
       Sediment  0.0812          3.24e+003    0          
         Persistence Time: 399 hr
    
    
    
    
                        

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