ChemSpider 2D Image | Ethyl 4-(2,5-dimethylphenyl)-2-oxo-6-({[4-(trifluoromethoxy)phenyl]amino}methyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C23H24F3N3O4

Ethyl 4-(2,5-dimethylphenyl)-2-oxo-6-({[4-(trifluoromethoxy)phenyl]amino}methyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC23H24F3N3O4
  • Average mass463.450 Da
  • Monoisotopic mass463.171906 Da
  • ChemSpider ID4099864

More details:

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

4-(2,5-Diméthylphényl)-2-oxo-6-({[4-(trifluorométhoxy)phényl]amino}méthyl)-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 4-(2,5-dimethylphenyl)-1,2,3,4-tetrahydro-2-oxo-6-[[[4-(trifluoromethoxy)phenyl]amino]methyl]-, ethyl ester [ACD/Index Name]
Ethyl 4-(2,5-dimethylphenyl)-2-oxo-6-({[4-(trifluoromethoxy)phenyl]amino}methyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Ethyl-4-(2,5-dimethylphenyl)-2-oxo-6-({[4-(trifluormethoxy)phenyl]amino}methyl)-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
4-(2,5-Dimethyl-phenyl)-2-oxo-6-[(4-trifluoromethoxy-phenylamino)-methyl]-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid ethyl ester
ethyl 4-(2,5-dimethylphenyl)-2-oxo-6-({[4-(trifluoromethoxy)phenyl]amino}methyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
ethyl 6-(2,5-dimethylphenyl)-2-oxo-4-({[4-(trifluoromethoxy)phenyl]amino}methyl)-1,3,6-trihydropyrimidine-5-carboxylate

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

A3542/0150105 [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: 558.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.1±3.0 kJ/mol
Flash Point: 291.7±30.1 °C
Index of Refraction: 1.554
Molar Refractivity: 115.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 4.39
ACD/BCF (pH 5.5): 1280.12
ACD/KOC (pH 5.5): 5805.41
ACD/LogD (pH 7.4): 4.40
ACD/BCF (pH 7.4): 1299.66
ACD/KOC (pH 7.4): 5894.03
Polar Surface Area: 89 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 360.5±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.38E-012  (Modified Grain method)
    Subcooled liquid VP: 9.16E-010 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):  0.1093
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.57696 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.444E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -15.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1882
   Biowin2 (Non-Linear Model)     :   0.0249
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4595  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9653  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0033
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4979
 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):  1.22E-007 Pa (9.16E-010 mm Hg)
  Log Koa (Koawin est  ): 20.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.6 
       Octanol/air (Koa) model:  2.54E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.2774 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.942 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.017E+004
      Log Koc:  4.700 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.237E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.521  years  
  Kb Half-Life at pH 7:      35.212  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.951 (BCF = 893.5)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.696E+013  hours   (4.04E+012 days)
    Half-Life from Model Lake : 1.058E+015  hours   (4.407E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       3.08e-008       0.266        1000       
   Water     3.29            4.32e+003    1000       
   Soil      87.8            8.64e+003    1000       
   Sediment  8.86            3.89e+004    0          
     Persistence Time: 8.93e+003 hr

Click to predict properties on the Chemicalize site


Advertisement