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

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

  • Molecular FormulaC18H23N5O4
  • Average mass373.406 Da
  • Monoisotopic mass373.175018 Da
  • ChemSpider ID1095947

More details:

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

4-{[4-(Diméthylamino)-6-(4-morpholinyl)-1,3,5-triazin-2-yl]oxy}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[4-(dimethylamino)-6-(4-morpholinyl)-1,3,5-triazin-2-yl]oxy]-, ethyl ester [ACD/Index Name]
Ethyl 4-{[4-(dimethylamino)-6-(4-morpholinyl)-1,3,5-triazin-2-yl]oxy}benzoate [ACD/IUPAC Name]
Ethyl-4-{[4-(dimethylamino)-6-(4-morpholinyl)-1,3,5-triazin-2-yl]oxy}benzoat [German] [ACD/IUPAC Name]

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

ZINC01132745 [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: 560.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 292.6±32.9 °C
Index of Refraction: 1.589
Molar Refractivity: 99.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.73
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.46
ACD/KOC (pH 5.5): 255.78
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 17.06
ACD/KOC (pH 7.4): 265.08
Polar Surface Area: 90 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 295.4±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-009  (Modified Grain method)
    Subcooled liquid VP: 1E-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):  2.24
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99.647 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.939E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -9.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1275
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6919  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9718  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2512
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3738
 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):  1.33E-005 Pa (1E-007 mm Hg)
  Log Koa (Koawin est  ): 13.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.225 
       Octanol/air (Koa) model:  3.43 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.89 
       Mackay model           :  0.947 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.0035 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.585 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.919 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  212.3
      Log Koc:  2.327 

 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 = 1.955 (BCF = 90.15)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.908E+007  hours   (3.712E+006 days)
    Half-Life from Model Lake : 9.718E+008  hours   (4.049E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.000276        3.17         1000       
   Water     4.23            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.25            3.89e+004    0          
     Persistence Time: 7.94e+003 hr

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