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ChemSpider 2D Image | RWJ-51204 | C21H19F2N3O3

RWJ-51204

  • Molecular FormulaC21H19F2N3O3
  • Average mass399.391 Da
  • Monoisotopic mass399.139435 Da
  • ChemSpider ID7997989

More details:

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

205701-85-5 [RN]
5-(Ethoxymethyl)-7-fluor-N-(2-fluorphenyl)-3-oxo-1,2,3,5-tetrahydropyrido[1,2-a]benzimidazol-4-carboxamid [German] [ACD/IUPAC Name]
5-(Ethoxymethyl)-7-fluoro-N-(2-fluorophenyl)-1,2,3,5-tetrahydro-3-oxopyrido[1,2-a]benzimidazole-4-carboxamide
5-(Ethoxymethyl)-7-fluoro-N-(2-fluorophenyl)-3-oxo-1,2,3,5-tetrahydropyrido[1,2-a]benzimidazole-4-carboxamide [ACD/IUPAC Name]
5-(Éthoxyméthyl)-7-fluoro-N-(2-fluorophényl)-3-oxo-1,2,3,5-tétrahydropyrido[1,2-a]benzimidazole-4-carboxamide [French] [ACD/IUPAC Name]
Pyrido[1,2-a]benzimidazole-4-carboxamide, 5-(ethoxymethyl)-7-fluoro-N-(2-fluorophenyl)-1,2,3,5-tetrahydro-3-oxo- [ACD/Index Name]
RWJ-51204
5-(ethoxymethyl)-7-fluoro-N-(2-fluorophenyl)-3-oxo-1,2-dihydropyrido[1,2-a]benzimidazole-4-carboxamide
5-Ethoxymethyl-7-fluoro-3-oxo-1,2,3,5-tetrahydro-benzo[4,5]imidazo[1,2-a]pyridine-4-carboxylic acid (2-fluoro-phenyl)-amide
CHEMBL80436
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 533.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.9±3.0 kJ/mol
Flash Point: 276.1±30.1 °C
Index of Refraction: 1.645
Molar Refractivity: 102.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 27.03
ACD/KOC (pH 5.5): 368.56
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.02
ACD/KOC (pH 7.4): 368.45
Polar Surface Area: 62 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 60.0±5.0 dyne/cm
Molar Volume: 281.6±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.58E-012  (Modified Grain method)
    Subcooled liquid VP: 1.59E-009 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):  59.9
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76960 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.528E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -14.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7935
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3146  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8824  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1750
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4006
 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):  2.12E-007 Pa (1.59E-009 mm Hg)
  Log Koa (Koawin est  ): 16.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.2 
       Octanol/air (Koa) model:  4.42E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 273.3744 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.171 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.599000 E-17 cm3/molecule-sec
      Half-Life =     0.441 Days (at 7E11 mol/cm3)
      Half-Life =     10.583 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  678.5
      Log Koc:  2.832 

 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 = 0.844 (BCF = 6.981)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.418E+012  hours   (3.507E+011 days)
    Half-Life from Model Lake : 9.183E+013  hours   (3.826E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       5.46e-007       0.863        1000       
   Water     23.1            4.32e+003    1000       
   Soil      76.8            8.64e+003    1000       
   Sediment  0.0948          3.89e+004    0          
     Persistence Time: 3.04e+003 hr

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