Found 8783 results

Search term: MF = 'C_{15}H_{16}FN_{3}O'
ChemSpider 2D Image | 1-(4,6-Dimethyl-2-pyridinyl)-3-(3-fluoro-4-methylphenyl)urea | C15H16FN3O

1-(4,6-Dimethyl-2-pyridinyl)-3-(3-fluoro-4-methylphenyl)urea

  • Molecular FormulaC15H16FN3O
  • Average mass273.305 Da
  • Monoisotopic mass273.127747 Da
  • ChemSpider ID12724044

More details:

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

1-(4,6-Dimethyl-2-pyridinyl)-3-(3-fluor-4-methylphenyl)harnstoff [German] [ACD/IUPAC Name]
1-(4,6-Dimethyl-2-pyridinyl)-3-(3-fluoro-4-methylphenyl)urea [ACD/IUPAC Name]
1-(4,6-Diméthyl-2-pyridinyl)-3-(3-fluoro-4-méthylphényl)urée [French] [ACD/IUPAC Name]
Urea, N-(4,6-dimethyl-2-pyridinyl)-N'-(3-fluoro-4-methylphenyl)- [ACD/Index Name]
1-(4,6-dimethylpyridin-2-yl)-3-(3-fluoro-4-methylphenyl)urea
1-(4,6-Dimethyl-pyridin-2-yl)-3-(3-fluoro-4-methyl-phenyl)-urea
898153-16-7 [RN]
MFCD08097964
N-(4,6-dimethyl-2-pyridinyl)-N'-(3-fluoro-4-methylphenyl)urea

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 319.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.1±3.0 kJ/mol
    Flash Point: 146.8±27.9 °C
    Index of Refraction: 1.638
    Molar Refractivity: 77.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.38
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 554.19
    ACD/KOC (pH 5.5): 3179.60
    ACD/LogD (pH 7.4): 3.93
    ACD/BCF (pH 7.4): 568.24
    ACD/KOC (pH 7.4): 3260.19
    Polar Surface Area: 54 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 51.8±3.0 dyne/cm
    Molar Volume: 216.1±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.81E-008  (Modified Grain method)
    Subcooled liquid VP: 3.38E-006 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):  3.993
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.835E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -11.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1831
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7495  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2425  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0484
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1153
 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):  0.000451 Pa (3.38E-006 mm Hg)
  Log Koa (Koawin est  ): 15.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00666 
       Octanol/air (Koa) model:  480 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.194 
       Mackay model           :  0.347 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.0779 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.060 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.271 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8736
      Log Koc:  3.941 

 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 = 2.583 (BCF = 383.2)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.245E+009  hours   (1.769E+008 days)
    Half-Life from Model Lake : 4.631E+010  hours   (1.93E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       4.9e-007        2.12         1000       
   Water     3.81            4.32e+003    1000       
   Soil      93              8.64e+003    1000       
   Sediment  3.2             3.89e+004    0          
     Persistence Time: 8.34e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement