ChemSpider 2D Image | 4-(2-Chloro-6-fluorophenyl)-N,N-diethyl-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide | C16H19ClFN3O2

4-(2-Chloro-6-fluorophenyl)-N,N-diethyl-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide

  • Molecular FormulaC16H19ClFN3O2
  • Average mass339.792 Da
  • Monoisotopic mass339.114990 Da
  • ChemSpider ID2211980

More details:

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

4-(2-Chlor-6-fluorphenyl)-N,N-diethyl-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidincarboxamid [German] [ACD/IUPAC Name]
4-(2-Chloro-6-fluorophenyl)-N,N-diethyl-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide [ACD/IUPAC Name]
4-(2-Chloro-6-fluorophényl)-N,N-diéthyl-6-méthyl-2-oxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxamide [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxamide, 4-(2-chloro-6-fluorophenyl)-N,N-diethyl-1,2,3,4-tetrahydro-6-methyl-2-oxo- [ACD/Index Name]

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

MLS000088242 [DBID]
SMR000072485 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 451.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 226.6±28.7 °C
Index of Refraction: 1.541
Molar Refractivity: 85.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.79
ACD/KOC (pH 5.5): 432.40
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.75
ACD/KOC (pH 7.4): 431.89
Polar Surface Area: 61 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 272.7±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.86E-010  (Modified Grain method)
    Subcooled liquid VP: 7.76E-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):  79.41
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  800.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.552E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -14.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1965
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7805  (months      )
   Biowin4 (Primary Survey Model) :   3.4110  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0336
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5740
 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):  1.03E-005 Pa (7.76E-008 mm Hg)
  Log Koa (Koawin est  ): 16.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.29 
       Octanol/air (Koa) model:  8.24E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.913 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.2509 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.203 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): 0.936 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.546E+004
      Log Koc:  4.189 

 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 = 1.061 (BCF = 11.52)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   7.6E+012  hours   (3.167E+011 days)
    Half-Life from Model Lake : 8.291E+013  hours   (3.455E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       1.46e-008       2.02         1000       
   Water     17.6            1.44e+003    1000       
   Soil      82.3            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 2.18e+003 hr

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