ChemSpider 2D Image | 1-(2,5-Dimethoxyphenyl)-3-(3-fluorophenyl)urea | C15H15FN2O3

1-(2,5-Dimethoxyphenyl)-3-(3-fluorophenyl)urea

  • Molecular FormulaC15H15FN2O3
  • Average mass290.290 Da
  • Monoisotopic mass290.106659 Da
  • ChemSpider ID275010

More details:

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

1-(2,5-Dimethoxyphenyl)-3-(3-fluorophenyl)urea [ACD/IUPAC Name]
1-(2,5-Diméthoxyphényl)-3-(3-fluorophényl)urée [French] [ACD/IUPAC Name]
1-(2,5-Dimethoxyphenyl)-3-(3-fluorphenyl)harnstoff [German] [ACD/IUPAC Name]
218136-60-8 [RN]
Urea, N-(2,5-dimethoxyphenyl)-N'-(3-fluorophenyl)- [ACD/Index Name]
1-(2,5-Dimethoxy-phenyl)-3-(3-fluoro-phenyl)-urea
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4514971/
MFCD00094611
N-(2,5-dimethoxyphenyl)-N'-(3-fluorophenyl)urea

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

NSC216191 [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: 337.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.0±3.0 kJ/mol
    Flash Point: 157.7±27.9 °C
    Index of Refraction: 1.624
    Molar Refractivity: 78.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.72
    ACD/LogD (pH 5.5): 3.49
    ACD/BCF (pH 5.5): 265.45
    ACD/KOC (pH 5.5): 1890.99
    ACD/LogD (pH 7.4): 3.49
    ACD/BCF (pH 7.4): 265.41
    ACD/KOC (pH 7.4): 1890.75
    Polar Surface Area: 60 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 48.5±3.0 dyne/cm
    Molar Volume: 222.1±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.53E-008  (Modified Grain method)
    Subcooled liquid VP: 2.26E-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):  20.01
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.51208 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 :   4.54E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.247E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -10.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.061
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0632
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0345  (months      )
   Biowin4 (Primary Survey Model) :   3.5966  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3147
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3650
 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):  0.000301 Pa (2.26E-006 mm Hg)
  Log Koa (Koawin est  ): 14.061
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00996 
       Octanol/air (Koa) model:  28.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.264 
       Mackay model           :  0.443 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.6592 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.354 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1042
      Log Koc:  3.018 

 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 = 1.864 (BCF = 73.2)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.197E+009  hours   (9.155E+007 days)
    Half-Life from Model Lake : 2.397E+010  hours   (9.988E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       3.25e-006       1.27         1000       
   Water     9.56            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.536           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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