ChemSpider 2D Image | 2-Methoxy-2-oxoethyl 4-({4-(ethylamino)-6-[(2-methyl-2-propanyl)amino]-1,3,5-triazin-2-yl}oxy)benzoate | C19H25N5O5

2-Methoxy-2-oxoethyl 4-({4-(ethylamino)-6-[(2-methyl-2-propanyl)amino]-1,3,5-triazin-2-yl}oxy)benzoate

  • Molecular FormulaC19H25N5O5
  • Average mass403.432 Da
  • Monoisotopic mass403.185577 Da
  • ChemSpider ID1108785

More details:

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

2-Methoxy-2-oxoethyl 4-({4-(ethylamino)-6-[(2-methyl-2-propanyl)amino]-1,3,5-triazin-2-yl}oxy)benzoate [ACD/IUPAC Name]
2-Methoxy-2-oxoethyl-4-({4-(ethylamino)-6-[(2-methyl-2-propanyl)amino]-1,3,5-triazin-2-yl}oxy)benzoat [German] [ACD/IUPAC Name]
4-({4-(Éthylamino)-6-[(2-méthyl-2-propanyl)amino]-1,3,5-triazin-2-yl}oxy)benzoate de 2-méthoxy-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[4-[(1,1-dimethylethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]-, 2-methoxy-2-oxoethyl ester [ACD/Index Name]
2-methoxy-2-oxoethyl 4-{[4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]oxy}benzoate

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

ZINC01152629 [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: 582.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.1±3.0 kJ/mol
Flash Point: 306.2±32.9 °C
Index of Refraction: 1.589
Molar Refractivity: 107.5±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 138.14
ACD/KOC (pH 5.5): 1177.14
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 141.29
ACD/KOC (pH 7.4): 1204.00
Polar Surface Area: 125 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 319.1±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.64E-010  (Modified Grain method)
    Subcooled liquid VP: 7.62E-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):  0.997
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9366 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.133E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -11.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3938
   Biowin2 (Non-Linear Model)     :   0.0272
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8020  (months      )
   Biowin4 (Primary Survey Model) :   3.3730  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3974
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3379
 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):  1.02E-005 Pa (7.62E-008 mm Hg)
  Log Koa (Koawin est  ): 15.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.295 
       Octanol/air (Koa) model:  396 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.914 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.0294 E-12 cm3/molecule-sec
      Half-Life =     0.889 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.670 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  736.8
      Log Koc:  2.867 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.777E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.389  days   
  Kb Half-Life at pH 7:      13.885  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.105 (BCF = 127.4)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.759E+009  hours   (2.816E+008 days)
    Half-Life from Model Lake : 7.373E+010  hours   (3.072E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       1.35e-005       21.3         1000       
   Water     8.41            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.92            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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