ChemSpider 2D Image | N,N,N'-Triethyl-6-methoxy-1,3,5-triazine-2,4-diamine | C10H19N5O

N,N,N'-Triethyl-6-methoxy-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC10H19N5O
  • Average mass225.291 Da
  • Monoisotopic mass225.158966 Da
  • ChemSpider ID24306

More details:

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

1,3,5-Triazine-2,4-diamine, N,N,N'-triethyl-6-methoxy-
1,3,5-Triazine-2,4-diamine, N2,N2,N4-triethyl-6-methoxy- [ACD/Index Name]
N,N,N'-Triethyl-6-methoxy-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
N,N,N'-Triethyl-6-methoxy-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
N,N,N'-Triéthyl-6-méthoxy-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
13532-26-8 [RN]
2-(Diethylamino)-4-(ethylamino)-6-methoxy-1,3,5-triazine
2-DIETHYLAMINO-4-ETHYLAMINO-6-METHOXY-S-TRIAZI*
2-methoxy-4-ethylamino-6-diethylamino-s-triazine
G 31432
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 360.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.6±3.0 kJ/mol
Flash Point: 171.5±23.2 °C
Index of Refraction: 1.563
Molar Refractivity: 65.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.63
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 8.75
ACD/KOC (pH 5.5): 150.93
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.78
ACD/KOC (pH 7.4): 203.17
Polar Surface Area: 63 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 200.1±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.59E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000432 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):  19.45
       log Kow used: 3.77 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  226 mg/L (26 deg C)
        Exper. Ref:  SHIU,WY ET AL. (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  108.43 mg/L
    Wat Sol (Exper. database match) =  226.00
       Exper. Ref:  SHIU,WY ET AL. (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.67E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.996E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -5.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3427
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0076  (months      )
   Biowin4 (Primary Survey Model) :   3.1459  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2613
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6571
 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):  0.0576 Pa (0.000432 mm Hg)
  Log Koa (Koawin est  ): 9.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.21E-005 
       Octanol/air (Koa) model:  0.00053 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00188 
       Mackay model           :  0.00415 
       Octanol/air (Koa) model:  0.0407 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.7383 E-12 cm3/molecule-sec
      Half-Life =     0.386 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00301 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  157.2
      Log Koc:  2.196 

 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 = 1.883 (BCF = 76.39)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  6.67E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.318E+004  hours   (549 days)
    Half-Life from Model Lake : 1.439E+005  hours   (5995 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.134           9.25         1000       
   Water     11.7            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  1.98            1.3e+004     0          
     Persistence Time: 2.02e+003 hr

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