ChemSpider 2D Image | 2-(5-Chloro-2-oxo-1(2H)-pyridinyl)-N-[3-(diethylamino)propyl]-3-(4-fluorophenyl)-3-oxopropanamide | C21H25ClFN3O3

2-(5-Chloro-2-oxo-1(2H)-pyridinyl)-N-[3-(diethylamino)propyl]-3-(4-fluorophenyl)-3-oxopropanamide

  • Molecular FormulaC21H25ClFN3O3
  • Average mass421.893 Da
  • Monoisotopic mass421.156860 Da
  • ChemSpider ID2412226

More details:

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

1(2H)-Pyridineacetamide, 5-chloro-N-[3-(diethylamino)propyl]-α-(4-fluorobenzoyl)-2-oxo- [ACD/Index Name]
2-(5-Chlor-2-oxo-1(2H)-pyridinyl)-N-[3-(diethylamino)propyl]-3-(4-fluorphenyl)-3-oxopropanamid [German] [ACD/IUPAC Name]
2-(5-Chloro-2-oxo-1(2H)-pyridinyl)-N-[3-(diethylamino)propyl]-3-(4-fluorophenyl)-3-oxopropanamide [ACD/IUPAC Name]
2-(5-Chloro-2-oxo-1(2H)-pyridinyl)-N-[3-(diéthylamino)propyl]-3-(4-fluorophényl)-3-oxopropanamide [French] [ACD/IUPAC Name]
2-(5-chloro-2-oxopyridin-1(2H)-yl)-N-[3-(diethylamino)propyl]-3-(4-fluorophenyl)-3-oxopropanamide
2-(5-CHLORO-2-OXOPYRIDIN-1-YL)-N-[3-(DIETHYLAMINO)PROPYL]-3-(4-FLUOROPHENYL)-3-OXOPROPANAMIDE

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

BAS 11101755 [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: 633.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.7±3.0 kJ/mol
Flash Point: 337.1±31.5 °C
Index of Refraction: 1.583
Molar Refractivity: 110.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): -0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.43
Polar Surface Area: 70 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 51.8±5.0 dyne/cm
Molar Volume: 330.7±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.39E-013  (Modified Grain method)
    Subcooled liquid VP: 2.36E-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):  2.322
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18713 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.006E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -14.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1528
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3010  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2525  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0103
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5784
 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):  3.15E-008 Pa (2.36E-010 mm Hg)
  Log Koa (Koawin est  ): 18.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  95.3 
       Octanol/air (Koa) model:  4.09E+005 
   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 = 136.0938 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.943 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.115830 E-17 cm3/molecule-sec
      Half-Life =     9.894 Days (at 7E11 mol/cm3)
   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    :  2.405E+004
      Log Koc:  4.381 

 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 = 1.150 (BCF = 14.14)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.53E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.655E+013  hours   (1.106E+012 days)
    Half-Life from Model Lake : 2.896E+014  hours   (1.207E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       5.19e-007       1.87         1000       
   Water     4.83            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.511           3.89e+004    0          
     Persistence Time: 7.56e+003 hr

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