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Search term: MF = 'C_{17}H_{19}FN_{2}O'
ChemSpider 2D Image | 1-(4-Ethylphenyl)-3-[2-(4-fluorophenyl)ethyl]urea | C17H19FN2O

1-(4-Ethylphenyl)-3-[2-(4-fluorophenyl)ethyl]urea

  • Molecular FormulaC17H19FN2O
  • Average mass286.344 Da
  • Monoisotopic mass286.148132 Da
  • ChemSpider ID4970358

More details:

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

1-(4-Ethylphenyl)-3-[2-(4-fluorophenyl)ethyl]urea [ACD/IUPAC Name]
1-(4-Éthylphényl)-3-[2-(4-fluorophényl)éthyl]urée [French] [ACD/IUPAC Name]
1-(4-Ethylphenyl)-3-[2-(4-fluorphenyl)ethyl]harnstoff [German] [ACD/IUPAC Name]
Urea, N-(4-ethylphenyl)-N'-[2-(4-fluorophenyl)ethyl]- [ACD/Index Name]
1-(4-Ethyl-phenyl)-3-[2-(4-fluoro-phenyl)-ethyl]-urea
3-(4-ETHYLPHENYL)-1-[2-(4-FLUOROPHENYL)ETHYL]UREA
MFCD06053817
N-(4-ethylphenyl){[2-(4-fluorophenyl)ethyl]amino}carboxamide
N-(4-ethylphenyl)-N'-[2-(4-fluorophenyl)ethyl]urea

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

ZINC06729316 [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: 410.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.3±3.0 kJ/mol
    Flash Point: 202.1±28.7 °C
    Index of Refraction: 1.589
    Molar Refractivity: 82.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.34
    ACD/LogD (pH 5.5): 4.12
    ACD/BCF (pH 5.5): 796.09
    ACD/KOC (pH 5.5): 4150.58
    ACD/LogD (pH 7.4): 4.12
    ACD/BCF (pH 7.4): 796.08
    ACD/KOC (pH 7.4): 4150.55
    Polar Surface Area: 41 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 44.6±3.0 dyne/cm
    Molar Volume: 245.6±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.32E-008  (Modified Grain method)
    Subcooled liquid VP: 2.38E-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):  1.703
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.75587 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 :   8.10E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.841E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -8.480  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0894
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0097  (months      )
   Biowin4 (Primary Survey Model) :   3.3110  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1182
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2245
 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):  0.000317 Pa (2.38E-006 mm Hg)
  Log Koa (Koawin est  ): 13.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00945 
       Octanol/air (Koa) model:  3.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.255 
       Mackay model           :  0.431 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.9068 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.040 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.343 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.611E+004
      Log Koc:  4.207 

 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 = 2.850 (BCF = 707.6)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.223E+007  hours   (5.096E+005 days)
    Half-Life from Model Lake : 1.334E+008  hours   (5.56E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       0.000499        4.08         1000       
   Water     7.44            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  9.46            1.3e+004     0          
     Persistence Time: 3.15e+003 hr

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