ChemSpider 2D Image | 2-ethyl-4-amino-6-methoxy-s-triazine | C6H10N4O

2-ethyl-4-amino-6-methoxy-s-triazine

  • Molecular FormulaC6H10N4O
  • Average mass154.170 Da
  • Monoisotopic mass154.085464 Da
  • ChemSpider ID62902

More details:

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

1,3,5-Triazin-2-amine, 4-ethyl-6-methoxy- [ACD/Index Name]
211-859-8 [EINECS]
2-Amino-4-ethyl-6-methoxy-1,3,5-triazine
2-ethyl-4-amino-6-methoxy-s-triazine
4-Ethyl-6-methoxy-1,3,5-triazin-2-amin [German] [ACD/IUPAC Name]
4-Ethyl-6-methoxy-1,3,5-triazin-2-amine [ACD/IUPAC Name]
4-Éthyl-6-méthoxy-1,3,5-triazin-2-amine [French] [ACD/IUPAC Name]
701-78-0 [RN]
[701-78-0] [RN]
4-ethyl-6-methoxy-1,3,5-triazine-2-ylamine

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

BRN 0512780 [DBID]
MFCD00463475 [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: 349.3±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.4±3.0 kJ/mol
    Flash Point: 165.0±23.2 °C
    Index of Refraction: 1.552
    Molar Refractivity: 41.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.05
    ACD/LogD (pH 5.5): 0.53
    ACD/BCF (pH 5.5): 1.49
    ACD/KOC (pH 5.5): 45.87
    ACD/LogD (pH 7.4): 0.55
    ACD/BCF (pH 7.4): 1.53
    ACD/KOC (pH 7.4): 47.16
    Polar Surface Area: 74 Å2
    Polarizability: 16.3±0.5 10-24cm3
    Surface Tension: 54.8±3.0 dyne/cm
    Molar Volume: 128.2±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00108  (Modified Grain method)
    Subcooled liquid VP: 0.00482 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):  2311
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37332 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.480E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -4.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6365
   Biowin2 (Non-Linear Model)     :   0.0182
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3447  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4680  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3530
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3771
 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):  0.643 Pa (0.00482 mm Hg)
  Log Koa (Koawin est  ): 6.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.67E-006 
       Octanol/air (Koa) model:  2.81E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000169 
       Mackay model           :  0.000373 
       Octanol/air (Koa) model:  2.25E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1899 E-12 cm3/molecule-sec
      Half-Life =     4.884 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    58.612 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000271 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.65
      Log Koc:  1.247 

 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 = 0.330 (BCF = 2.14)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      607.1  hours   (25.29 days)
    Half-Life from Model Lake :       6727  hours   (280.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.46            117          1000       
   Water     34.6            900          1000       
   Soil      62.9            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 803 hr

    Click to predict properties on the Chemicalize site


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