ChemSpider 2D Image | 1-(5-Bromo-pyridin-2-yl)-3-[2-(6-fluoro-2-hydroxy-3-propionyl-phenyl)-cyclopropyl]-urea | C18H17BrFN3O3

1-(5-Bromo-pyridin-2-yl)-3-[2-(6-fluoro-2-hydroxy-3-propionyl-phenyl)-cyclopropyl]-urea

  • Molecular FormulaC18H17BrFN3O3
  • Average mass422.248 Da
  • Monoisotopic mass421.043732 Da
  • ChemSpider ID393001

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-(5-Brom-2-pyridinyl)-3-[(1S,2S)-2-(6-fluor-2-hydroxy-3-propionylphenyl)cyclopropyl]harnstoff [German] [ACD/IUPAC Name]
1-(5-Bromo-2-pyridinyl)-3-[(1S,2S)-2-(6-fluoro-2-hydroxy-3-propionylphenyl)cyclopropyl]urea [ACD/IUPAC Name]
1-(5-Bromo-2-pyridinyl)-3-[(1S,2S)-2-(6-fluoro-2-hydroxy-3-propionylphényl)cyclopropyl]urée [French] [ACD/IUPAC Name]
1-(5-Bromo-pyridin-2-yl)-3-[2-(6-fluoro-2-hydroxy-3-propionyl-phenyl)-cyclopropyl]-urea
Urea, N-(5-bromo-2-pyridinyl)-N'-[(1S,2S)-2-[6-fluoro-2-hydroxy-3-(1-oxopropyl)phenyl]cyclopropyl]- [ACD/Index Name]
1-(5-bromopyridin-2-yl)-3-[(1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl]urea
BFU
MSC204

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

Density: 1.6±0.1 g/cm3
Boiling Point: 479.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 243.7±28.7 °C
Index of Refraction: 1.655
Molar Refractivity: 96.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 434.11
ACD/KOC (pH 5.5): 2680.00
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 235.08
ACD/KOC (pH 7.4): 1451.27
Polar Surface Area: 91 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 69.2±5.0 dyne/cm
Molar Volume: 263.0±5.0 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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-012  (Modified Grain method)
    Subcooled liquid VP: 3.25E-010 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):  0.9681
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.085 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.34E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.159E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -15.661  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3511
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4680  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0287  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0981
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4733
 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):  4.33E-008 Pa (3.25E-010 mm Hg)
  Log Koa (Koawin est  ): 20.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  69.2 
       Octanol/air (Koa) model:  4.69E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.8138 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.526 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2808
      Log Koc:  3.448 

 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 = 1.614 (BCF = 41.11)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  5.34E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.253E+014  hours   (9.388E+012 days)
    Half-Life from Model Lake : 2.458E+015  hours   (1.024E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       3.47e-008       5.05         1000       
   Water     3.44            4.32e+003    1000       
   Soil      89.6            8.64e+003    1000       
   Sediment  6.99            3.89e+004    0          
     Persistence Time: 8.74e+003 hr

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