ChemSpider 2D Image | 2-Hydroxyethyl (4R)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C22H18F3N3O4

2-Hydroxyethyl (4R)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC22H18F3N3O4
  • Average mass445.391 Da
  • Monoisotopic mass445.124939 Da
  • ChemSpider ID9714342

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4R)-4-(4-Cyanophényl)-6-méthyl-2-oxo-1-[3-(trifluorométhyl)phényl]-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de 2-hydroxyéthyle [French] [ACD/IUPAC Name]
2-Hydroxyethyl (4R)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
2-Hydroxyethyl (4r)-4-(4-Cyanophenyl)-6-Methyl-2-Oxo-1-[3-(Trifluoromethyl)phenyl]-1,2,3,4-Tetrahydropyrimidine-5-Carboxylate
2-Hydroxyethyl-(4R)-4-(4-cyanphenyl)-6-methyl-2-oxo-1-[3-(trifluormethyl)phenyl]-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 4-(4-cyanophenyl)-1,2,3,4-tetrahydro-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-, 2-hydroxyethyl ester, (4R)- [ACD/Index Name]
2HY

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

Density: 1.4±0.1 g/cm3
Boiling Point: 656.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.5±3.0 kJ/mol
Flash Point: 350.7±31.5 °C
Index of Refraction: 1.609
Molar Refractivity: 106.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 76.20
ACD/KOC (pH 5.5): 773.94
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 75.94
ACD/KOC (pH 7.4): 771.33
Polar Surface Area: 103 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 60.9±5.0 dyne/cm
Molar Volume: 307.4±5.0 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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.47E-016  (Modified Grain method)
    Subcooled liquid VP: 3.02E-013 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):  6.625
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.994 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.38E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.377E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -15.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6550
   Biowin2 (Non-Linear Model)     :   0.7018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9197  (months      )
   Biowin4 (Primary Survey Model) :   3.2239  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1710
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3828
 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):  4.03E-011 Pa (3.02E-013 mm Hg)
  Log Koa (Koawin est  ): 18.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.45E+004 
       Octanol/air (Koa) model:  2.84E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.8848 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.218 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1549
      Log Koc:  3.190 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.558 (BCF = 3.613)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  6.38E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.937E+014  hours   (8.07E+012 days)
    Half-Life from Model Lake : 2.113E+015  hours   (8.803E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       0.000188        2.36         1000       
   Water     14.9            1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  0.123           1.3e+004     0          
     Persistence Time: 2.35e+003 hr

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