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Search term: MF = 'C_{12}H_{9}F_{2}N_{3}O'
ChemSpider 2D Image | 1-(2,4-Difluorophenyl)-3-(3-pyridinyl)urea | C12H9F2N3O

1-(2,4-Difluorophenyl)-3-(3-pyridinyl)urea

  • Molecular FormulaC12H9F2N3O
  • Average mass249.216 Da
  • Monoisotopic mass249.071365 Da
  • ChemSpider ID1841022

More details:

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

1-(2,4-Difluorophenyl)-3-(3-pyridinyl)urea [ACD/IUPAC Name]
1-(2,4-Difluorophényl)-3-(3-pyridinyl)urée [French] [ACD/IUPAC Name]
1-(2,4-Difluorphenyl)-3-(3-pyridinyl)harnstoff [German] [ACD/IUPAC Name]
Urea, N-(2,4-difluorophenyl)-N'-3-pyridinyl- [ACD/Index Name]
[(2,4-difluorophenyl)amino]-N-(3-pyridyl)carboxamide
1-(2,4-difluorophenyl)-3-pyridin-3-ylurea
1-(2,4-Difluoro-phenyl)-3-pyridin-3-yl-urea
MFCD06376844
N-(2,4-difluorophenyl)-N'-3-pyridinylurea

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 266.9±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.5±3.0 kJ/mol
    Flash Point: 115.2±25.9 °C
    Index of Refraction: 1.658
    Molar Refractivity: 63.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.35
    ACD/LogD (pH 5.5): 1.84
    ACD/BCF (pH 5.5): 13.44
    ACD/KOC (pH 5.5): 200.00
    ACD/LogD (pH 7.4): 2.01
    ACD/BCF (pH 7.4): 19.71
    ACD/KOC (pH 7.4): 293.39
    Polar Surface Area: 54 Å2
    Polarizability: 25.0±0.5 10-24cm3
    Surface Tension: 58.3±3.0 dyne/cm
    Molar Volume: 171.5±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-006  (Modified Grain method)
    Subcooled liquid VP: 2.74E-005 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):  328.1
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  314.8 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 :   1.98E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.499E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -11.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.272
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1457
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6204  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4964  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0295
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8091
 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):  0.00365 Pa (2.74E-005 mm Hg)
  Log Koa (Koawin est  ): 13.272
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000821 
       Octanol/air (Koa) model:  4.59 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0288 
       Mackay model           :  0.0616 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.1070 E-12 cm3/molecule-sec
      Half-Life =     0.816 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.793 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0452 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3330
      Log Koc:  3.522 

 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 = 0.979 (BCF = 9.529)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.668E+009  hours   (1.945E+008 days)
    Half-Life from Model Lake : 5.092E+010  hours   (2.122E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       7.89e-007       19.6         1000       
   Water     18.7            4.32e+003    1000       
   Soil      81.2            8.64e+003    1000       
   Sediment  0.0969          3.89e+004    0          
     Persistence Time: 3.54e+003 hr

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