ChemSpider 2D Image | N-[2-Chloro-5-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide | C19H13ClF3N3O3

N-[2-Chloro-5-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide

  • Molecular FormulaC19H13ClF3N3O3
  • Average mass423.773 Da
  • Monoisotopic mass423.059753 Da
  • ChemSpider ID3743795

More details:

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

5-Pyrimidinecarboxamide, N-[2-chloro-5-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydro-1-(4-methylphenyl)-2,6-dioxo- [ACD/Index Name]
N-[2-Chlor-5-(trifluormethyl)phenyl]-3-(4-methylphenyl)-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidincarboxamid [German] [ACD/IUPAC Name]
N-[2-Chloro-5-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide [ACD/IUPAC Name]
N-[2-Chloro-5-(trifluorométhyl)phényl]-3-(4-méthylphényl)-2,4-dioxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxamide [French] [ACD/IUPAC Name]
N-(2-chloro-5-(trifluoromethyl)phenyl)-2,4-dioxo-3-(p-tolyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.612
Molar Refractivity: 98.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 297.37
ACD/KOC (pH 5.5): 2030.90
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 82.32
ACD/KOC (pH 7.4): 562.20
Polar Surface Area: 79 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 54.7±3.0 dyne/cm
Molar Volume: 282.3±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.24E-015  (Modified Grain method)
    Subcooled liquid VP: 5.35E-012 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):  18.49
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.036638 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.485E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -14.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1078
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4140  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9335  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2585
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2474
 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):  7.13E-010 Pa (5.35E-012 mm Hg)
  Log Koa (Koawin est  ): 16.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.21E+003 
       Octanol/air (Koa) model:  9.68E+003 
   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 =  23.6288 E-12 cm3/molecule-sec
      Half-Life =     0.453 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.432 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  2.102E+004
      Log Koc:  4.323 

 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 = 1.167 (BCF = 14.7)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.217E+012  hours   (3.007E+011 days)
    Half-Life from Model Lake : 7.873E+013  hours   (3.281E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       0.00017         10.2         1000       
   Water     13.4            4.32e+003    1000       
   Soil      86.4            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 4.43e+003 hr

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