ChemSpider 2D Image | 1-(3-Fluorophenyl)-3-[(1R,9S)-6-oxo-11-(phenoxyacetyl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-5-yl]urea | C26H25FN4O4

1-(3-Fluorophenyl)-3-[(1R,9S)-6-oxo-11-(phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea

  • Molecular FormulaC26H25FN4O4
  • Average mass476.500 Da
  • Monoisotopic mass476.185974 Da
  • ChemSpider ID5484458

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-(3-Fluorophényl)-3-[(1R,9S)-6-oxo-11-(2-phénoxyacétyl)-7,11-diazatricyclo[7.3.1.02,7]tridéca-2,4-dién-5-yl]urée [French] [ACD/IUPAC Name]
1-(3-Fluorophenyl)-3-[(1R,9S)-6-oxo-11-(phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea [ACD/IUPAC Name]
1-(3-Fluorphenyl)-3-[(1R,9S)-6-oxo-11-(phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]harnstoff [German] [ACD/IUPAC Name]
Urea, N-(3-fluorophenyl)-N'-[(1R,5S)-1,3,4,5,6,8-hexahydro-8-oxo-3-(2-phenoxyacetyl)-1,5-methano-2H-pyrido[1,2-a][1,5]diazocin-9-yl]- [ACD/Index Name]

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

ZINC04236181 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 733.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.0±3.0 kJ/mol
Flash Point: 397.2±32.9 °C
Index of Refraction: 1.673
Molar Refractivity: 126.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 34.89
ACD/KOC (pH 5.5): 442.36
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 32.25
ACD/KOC (pH 7.4): 408.89
Polar Surface Area: 91 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 66.6±5.0 dyne/cm
Molar Volume: 338.1±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  679.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.56E-016  (Modified Grain method)
    Subcooled liquid VP: 5.89E-013 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):  3.554
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.739 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.809E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -20.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.194
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3910
   Biowin2 (Non-Linear Model)     :   0.0077
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5947  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6666  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0001
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2845
 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):  7.85E-011 Pa (5.89E-013 mm Hg)
  Log Koa (Koawin est  ): 23.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.82E+004 
       Octanol/air (Koa) model:  3.84E+010 
   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 = 156.0600 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.822 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   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    :  1.133E+005
      Log Koc:  5.054 

 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 = 1.513 (BCF = 32.58)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.102E+019  hours   (4.591E+017 days)
    Half-Life from Model Lake : 1.202E+020  hours   (5.008E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       8.71e-010       1.25         1000       
   Water     7.81            4.32e+003    1000       
   Soil      92              8.64e+003    1000       
   Sediment  0.159           3.89e+004    0          
     Persistence Time: 6.08e+003 hr

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