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Search term: MF = 'C_{15}H_{14}F_{2}N_{2}O_{2}'
ChemSpider 2D Image | 1-(3,4-Difluorophenyl)-3-(2-ethoxyphenyl)urea | C15H14F2N2O2

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

  • Molecular FormulaC15H14F2N2O2
  • Average mass292.281 Da
  • Monoisotopic mass292.102325 Da
  • ChemSpider ID841924

More details:

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

1-(3,4-Difluorophenyl)-3-(2-ethoxyphenyl)urea [ACD/IUPAC Name]
1-(3,4-Difluorophényl)-3-(2-éthoxyphényl)urée [French] [ACD/IUPAC Name]
1-(3,4-Difluorphenyl)-3-(2-ethoxyphenyl)harnstoff [German] [ACD/IUPAC Name]
Urea, N-(3,4-difluorophenyl)-N'-(2-ethoxyphenyl)- [ACD/Index Name]
[(3,4-difluorophenyl)amino]-N-(2-ethoxyphenyl)carboxamide
1-(3,4-Difluoro-phenyl)-3-(2-ethoxy-phenyl)-urea
MFCD05991583
N-(3,4-difluorophenyl)-N'-(2-ethoxyphenyl)urea

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

ZINC00611960 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 313.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.5±3.0 kJ/mol
    Flash Point: 143.7±27.9 °C
    Index of Refraction: 1.615
    Molar Refractivity: 76.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.30
    ACD/LogD (pH 5.5): 3.57
    ACD/BCF (pH 5.5): 303.92
    ACD/KOC (pH 5.5): 2083.34
    ACD/LogD (pH 7.4): 3.57
    ACD/BCF (pH 7.4): 303.82
    ACD/KOC (pH 7.4): 2082.65
    Polar Surface Area: 50 Å2
    Polarizability: 30.3±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 218.8±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-007  (Modified Grain method)
    Subcooled liquid VP: 5.19E-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):  5.865
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27634 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 :   1.19E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.318E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -9.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.253
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8797
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6813  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5301  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1799
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2925
 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):  0.000692 Pa (5.19E-006 mm Hg)
  Log Koa (Koawin est  ): 13.253
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00434 
       Octanol/air (Koa) model:  4.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.135 
       Mackay model           :  0.258 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.1088 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.100 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.196 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4463
      Log Koc:  3.650 

 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 = 2.335 (BCF = 216.1)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.412E+007  hours   (3.505E+006 days)
    Half-Life from Model Lake : 9.176E+008  hours   (3.823E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       2.41e-005       4.2          1000       
   Water     4.12            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  1.5             3.89e+004    0          
     Persistence Time: 8.06e+003 hr

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