ChemSpider 2D Image | N-(2-{[4-Amino-6-(ethylamino)-1,3,5-triazin-2-yl]oxy}ethyl)acetamide | C9H16N6O2

N-(2-{[4-Amino-6-(ethylamino)-1,3,5-triazin-2-yl]oxy}ethyl)acetamide

  • Molecular FormulaC9H16N6O2
  • Average mass240.262 Da
  • Monoisotopic mass240.133469 Da
  • ChemSpider ID4992548

More details:

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

Acetamide, N-[2-[[4-amino-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]ethyl]- [ACD/Index Name]
N-(2-{[4-Amino-6-(ethylamino)-1,3,5-triazin-2-yl]oxy}ethyl)acetamid [German] [ACD/IUPAC Name]
N-(2-{[4-Amino-6-(ethylamino)-1,3,5-triazin-2-yl]oxy}ethyl)acetamide [ACD/IUPAC Name]
N-(2-{[4-Amino-6-(éthylamino)-1,3,5-triazin-2-yl]oxy}éthyl)acétamide [French] [ACD/IUPAC Name]
N-[2-(4-Amino-6-ethylamino-[1,3,5]triazin-2-yloxy)-ethyl]-acetamide

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

ASN 12433882 [DBID]
ZINC05051182 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.592
Molar Refractivity: 63.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -1.70
ACD/LogD (pH 5.5): -0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.39
ACD/LogD (pH 7.4): -0.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.75
Polar Surface Area: 115 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 61.6±3.0 dyne/cm
Molar Volume: 186.8±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) =  0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-008  (Modified Grain method)
    Subcooled liquid VP: 6.54E-007 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):  7371
       log Kow used: 0.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39694 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 :   3.73E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.704E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.66  (KowWin est)
  Log Kaw used:  -13.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5173
   Biowin2 (Non-Linear Model)     :   0.0067
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0401  (months      )
   Biowin4 (Primary Survey Model) :   3.5094  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2697
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2688
 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):  8.72E-005 Pa (6.54E-007 mm Hg)
  Log Koa (Koawin est  ): 14.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0344 
       Octanol/air (Koa) model:  73.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.554 
       Mackay model           :  0.733 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.2144 E-12 cm3/molecule-sec
      Half-Life =     0.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.645 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.644 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.78
      Log Koc:  1.706 

 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: 0.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.73E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.433E+012  hours   (1.014E+011 days)
    Half-Life from Model Lake : 2.654E+013  hours   (1.106E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.12e-008       7.29         1000       
   Water     46.4            1.44e+003    1000       
   Soil      53.5            2.88e+003    1000       
   Sediment  0.0943          1.3e+004     0          
     Persistence Time: 1.23e+003 hr

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