ChemSpider 2D Image | 4-Hydroxy-6-(4-methoxyphenyl)-5-(4-methylbenzoyl)-4-(trifluoromethyl)tetrahydro-2(1H)-pyrimidinone | C20H19F3N2O4

4-Hydroxy-6-(4-methoxyphenyl)-5-(4-methylbenzoyl)-4-(trifluoromethyl)tetrahydro-2(1H)-pyrimidinone

  • Molecular FormulaC20H19F3N2O4
  • Average mass408.371 Da
  • Monoisotopic mass408.129700 Da
  • ChemSpider ID2191951

More details:

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

2(1H)-Pyrimidinone, tetrahydro-4-hydroxy-6-(4-methoxyphenyl)-5-(4-methylbenzoyl)-4-(trifluoromethyl)- [ACD/Index Name]
4-Hydroxy-6-(4-methoxyphenyl)-5-(4-methylbenzoyl)-4-(trifluormethyl)tetrahydro-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
4-Hydroxy-6-(4-methoxyphenyl)-5-(4-methylbenzoyl)-4-(trifluoromethyl)tetrahydro-2(1H)-pyrimidinone [ACD/IUPAC Name]
4-Hydroxy-6-(4-méthoxyphényl)-5-(4-méthylbenzoyl)-4-(trifluorométhyl)tétrahydro-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
4-Hydroxy-6-(4-methoxyphenyl)-5-(4-methylbenzoyl)-4-(trifluoromethyl)tetrahydropyrimidin-2(1H)-one
methanone, (4-methylphenyl)[1,4,5,6-tetrahydro-2,4-dihydroxy-6-(4-methoxyphenyl)-4-(trifluoromethyl)-5-pyrimidinyl]-
[2,4-dihydroxy-6-(4-methoxyphenyl)-4-(trifluoromethyl)-1,4,5,6-tetrahydropyrimidin-5-yl](4-methylphenyl)methanone
474302-68-6 [RN]
4-hydroxy-6-(4-methoxyphenyl)-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
4-hydroxy-6-(4-methoxyphenyl)-5-[(4-methylphenyl)carbonyl]-4-(trifluoromethyl)-1,3-diazaperhydroin-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03538287 [DBID]
MLS000112837 [DBID]
SMR000108745 [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: 615.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.0±3.0 kJ/mol
Flash Point: 326.2±31.5 °C
Index of Refraction: 1.550
Molar Refractivity: 97.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 186.57
ACD/KOC (pH 5.5): 1469.17
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 185.18
ACD/KOC (pH 7.4): 1458.15
Polar Surface Area: 88 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 305.0±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65E-013  (Modified Grain method)
    Subcooled liquid VP: 4.64E-011 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):  10.59
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.634 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.51E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.852E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -15.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.467
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0422
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4162  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8171  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0402
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8543
 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):  6.19E-009 Pa (4.64E-011 mm Hg)
  Log Koa (Koawin est  ): 18.467
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  485 
       Octanol/air (Koa) model:  7.19E+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 =  69.4445 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.848 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1798
      Log Koc:  3.255 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.632 (BCF = 4.286)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  5.51E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.147E+014  hours   (8.947E+012 days)
    Half-Life from Model Lake : 2.343E+015  hours   (9.76E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       3.55e-007       3.7          1000       
   Water     8.25            4.32e+003    1000       
   Soil      91.6            8.64e+003    1000       
   Sediment  0.149           3.89e+004    0          
     Persistence Time: 5.91e+003 hr

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