ChemSpider 2D Image | Ethyl 4-{[4-(ethylamino)-6-(4-morpholinyl)-1,3,5-triazin-2-yl]oxy}benzoate | C18H23N5O4

Ethyl 4-{[4-(ethylamino)-6-(4-morpholinyl)-1,3,5-triazin-2-yl]oxy}benzoate

  • Molecular FormulaC18H23N5O4
  • Average mass373.406 Da
  • Monoisotopic mass373.175018 Da
  • ChemSpider ID926850

More details:

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

4-{[4-(Éthylamino)-6-(4-morpholinyl)-1,3,5-triazin-2-yl]oxy}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[4-(ethylamino)-6-(4-morpholinyl)-1,3,5-triazin-2-yl]oxy]-, ethyl ester [ACD/Index Name]
Ethyl 4-{[4-(ethylamino)-6-(4-morpholinyl)-1,3,5-triazin-2-yl]oxy}benzoate [ACD/IUPAC Name]
Ethyl-4-{[4-(ethylamino)-6-(4-morpholinyl)-1,3,5-triazin-2-yl]oxy}benzoat [German] [ACD/IUPAC Name]
664993-79-7 [RN]
AC1LLMTY
AGN-PC-0K0C2S
Ambcb7722070
CHEMBL1904916
CHUPWXAVGHHUJY-UHFFFAOYSA-N
More...

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

AL-281/42239800 [DBID]
BAS 06989177 [DBID]
ZINC00804854 [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: 570.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.5±3.0 kJ/mol
    Flash Point: 298.7±32.9 °C
    Index of Refraction: 1.593
    Molar Refractivity: 99.4±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.30
    ACD/LogD (pH 5.5): 2.25
    ACD/BCF (pH 5.5): 27.76
    ACD/KOC (pH 5.5): 340.66
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 38.95
    ACD/KOC (pH 7.4): 478.02
    Polar Surface Area: 99 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 58.3±3.0 dyne/cm
    Molar Volume: 293.4±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.44E-010  (Modified Grain method)
    Subcooled liquid VP: 5.47E-008 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):  2.502
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60.634 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.20E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.265E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -10.475  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0990
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8118  (months      )
   Biowin4 (Primary Survey Model) :   3.1514  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2274
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4712
 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):  7.29E-006 Pa (5.47E-008 mm Hg)
  Log Koa (Koawin est  ): 14.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.411 
       Octanol/air (Koa) model:  47.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.937 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.3274 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.470 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  330.2
      Log Koc:  2.519 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     245.630  days   
  Kb Half-Life at pH 7:       6.725  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.912 (BCF = 81.6)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  8.2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.38E+009  hours   (5.749E+007 days)
    Half-Life from Model Lake : 1.505E+010  hours   (6.271E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       8.95e-005       2.94         1000       
   Water     8.74            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.64            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement