ChemSpider 2D Image | N-(2,5-Dimethoxybenzyl)-N-(5-fluoro-2-phenoxyphenyl)acetamide | C23H22FNO4

N-(2,5-Dimethoxybenzyl)-N-(5-fluoro-2-phenoxyphenyl)acetamide

  • Molecular FormulaC23H22FNO4
  • Average mass395.423 Da
  • Monoisotopic mass395.153290 Da
  • ChemSpider ID8606215

More details:

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

N-(2,5-Dimethoxybenzyl)-N-(5-fluoro-2-phenoxyphenyl)acetamide [ACD/IUPAC Name]
220551-92-8 [RN]
Acetamide, N-[(2,5-dimethoxyphenyl)methyl]-N-(5-fluoro-2-phenoxyphenyl)- [ACD/Index Name]
DAA1106
DAA-1106 [Wiki]
N-(2,5-Dimethoxybenzyl)-N-(5-fluor-2-phenoxyphenyl)acetamid [German] [ACD/IUPAC Name]
N-(2,5-Diméthoxybenzyl)-N-(5-fluoro-2-phénoxyphényl)acétamide [French] [ACD/IUPAC Name]
N-[(2,5-dimethoxyphenyl)methyl]-N-(5-fluoro-2-phenoxyphenyl)acetamide
[220551-92-8] [RN]
CHEMBL63064
More...
  • Miscellaneous

    • Bio Activity:

      DAA1106 is a potent and selective ligand for peripheral benzodiazepine receptor (PBR), as a potent and selective agonist at the peripheral benzodiazepine receptor.;Target:PBR;In vitro: DAA1106 binding to PBR was significantly increased in widespread areas in MCI subjects when compared to healthy controls.[1] DAA-1106 is a drug which acts as a potent and selective agonist at the peripheral benzodiazepine receptor, also known as the mitochondrial 18 kDa translocator protein or TSPO, but with no affinity at the GABAA receptor. [2];In vivo: DAA-1106 has anxiolytic effects in animal studies. DAA-1106 has a sub-nanomolar binding affinity (Ki) of 0.28nM, and has been used extensively in its 3H or 11C radiolabelled form to map TSPO in the body and brain, which has proved especially helpful in monitoring the progress of neurodegenerative diseases such as Alzheimer's disease. [2] MedChem Express HY-19945

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

Density: 1.2±0.1 g/cm3
Boiling Point: 538.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 279.3±30.1 °C
Index of Refraction: 1.590
Molar Refractivity: 109.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 873.04
ACD/KOC (pH 5.5): 4433.97
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 873.04
ACD/KOC (pH 7.4): 4433.97
Polar Surface Area: 48 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 324.6±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-010  (Modified Grain method)
    Subcooled liquid VP: 2.44E-008 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):  0.8243
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28045 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.12E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.521E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -10.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.638
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4833
   Biowin2 (Non-Linear Model)     :   0.1298
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7118  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.7324  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3014
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2753
 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):  3.25E-006 Pa (2.44E-008 mm Hg)
  Log Koa (Koawin est  ): 14.638
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.922 
       Octanol/air (Koa) model:  107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.0922 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.805 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.188E+005
      Log Koc:  5.075 

 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 = 2.544 (BCF = 350.2)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  9.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.277E+009  hours   (5.319E+007 days)
    Half-Life from Model Lake : 1.393E+010  hours   (5.803E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       7.78e-005       3.61         1000       
   Water     3.86            4.32e+003    1000       
   Soil      93.3            8.64e+003    1000       
   Sediment  2.86            3.89e+004    0          
     Persistence Time: 8.28e+003 hr

Click to predict properties on the Chemicalize site


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