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]
1,2,4-Triazine,3-methoxy-
28948-54-1 [RN]
More...

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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