ChemSpider 2D Image | 2-METHYL-S-TRIAZINE | C4H5N3

2-METHYL-S-TRIAZINE

  • Molecular FormulaC4H5N3
  • Average mass95.103 Da
  • Monoisotopic mass95.048347 Da
  • ChemSpider ID18126

More details:

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

1,3,5-Triazine, 2-methyl- [ACD/Index Name]
2-Methyl-1,3,5-triazin [German] [ACD/IUPAC Name]
2-Methyl-1,3,5-triazine [ACD/IUPAC Name]
2-Méthyl-1,3,5-triazine [French] [ACD/IUPAC Name]
2-METHYL-S-TRIAZINE
"2-METHYL-1,3,5-TRIAZINE"
3599-87-9 [RN]
methyl-1,3,5-triazine
MFCD28126998

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

Density: 1.1±0.1 g/cm3
Boiling Point: 240.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.8±3.0 kJ/mol
Flash Point: 115.5±15.6 °C
Index of Refraction: 1.506
Molar Refractivity: 25.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.53
ACD/LogD (pH 5.5): -0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.89
ACD/LogD (pH 7.4): -0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.90
Polar Surface Area: 39 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 85.4±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) =  0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  157.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.106e+004
       log Kow used: 0.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1687e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.861E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.35  (KowWin est)
  Log Kaw used:  -4.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.615
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7665
   Biowin2 (Non-Linear Model)     :   0.0296
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6683  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5845  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6039
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1952
 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):  348 Pa (2.61 mm Hg)
  Log Koa (Koawin est  ): 4.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.62E-009 
       Octanol/air (Koa) model:  1.01E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.11E-007 
       Mackay model           :  6.9E-007 
       Octanol/air (Koa) model:  8.09E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5276 E-12 cm3/molecule-sec
      Half-Life =    20.273 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.01E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.43
      Log Koc:  1.676 

 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: 0.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      430.3  hours   (17.93 days)
    Half-Life from Model Lake :       4776  hours   (199 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.32            486          1000       
   Water     50.4            900          1000       
   Soil      45.1            1.8e+003     1000       
   Sediment  0.099           8.1e+003     0          
     Persistence Time: 641 hr

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