ChemSpider 2D Image | N-{3-[(3-Cyano-6-ethoxy-2-quinolinyl)amino]propyl}-3,4-difluorobenzamide | C22H20F2N4O2

N-{3-[(3-Cyano-6-ethoxy-2-quinolinyl)amino]propyl}-3,4-difluorobenzamide

  • Molecular FormulaC22H20F2N4O2
  • Average mass410.417 Da
  • Monoisotopic mass410.155426 Da
  • ChemSpider ID2537515

More details:

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

Benzamide, N-[3-[(3-cyano-6-ethoxy-2-quinolinyl)amino]propyl]-3,4-difluoro- [ACD/Index Name]
N-{3-[(3-Cyan-6-ethoxy-2-chinolinyl)amino]propyl}-3,4-difluorbenzamid [German] [ACD/IUPAC Name]
N-{3-[(3-Cyano-6-éthoxy-2-quinoléinyl)amino]propyl}-3,4-difluorobenzamide [French] [ACD/IUPAC Name]
N-{3-[(3-Cyano-6-ethoxy-2-quinolinyl)amino]propyl}-3,4-difluorobenzamide [ACD/IUPAC Name]
N-[3-(3-Cyano-6-ethoxy-quinolin-2-ylamino)-propyl]-3,4-difluoro-benzamide

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

ASN 06541509 [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: 628.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.0±3.0 kJ/mol
Flash Point: 334.1±31.5 °C
Index of Refraction: 1.616
Molar Refractivity: 108.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 248.48
ACD/KOC (pH 5.5): 1803.58
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 248.52
ACD/KOC (pH 7.4): 1803.89
Polar Surface Area: 87 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 59.0±5.0 dyne/cm
Molar Volume: 310.7±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.87E-013  (Modified Grain method)
    Subcooled liquid VP: 1.51E-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):  0.1057
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.433 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.42E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.488E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -17.581  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.421
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6525
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1486  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3915  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0173
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4752
 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):  2.01E-008 Pa (1.51E-010 mm Hg)
  Log Koa (Koawin est  ): 22.421
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  149 
       Octanol/air (Koa) model:  6.47E+009 
   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 =  61.8427 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.075 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.354E+005
      Log Koc:  5.526 

 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 = 3.026 (BCF = 1062)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  6.42E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.848E+016  hours   (7.698E+014 days)
    Half-Life from Model Lake : 2.016E+017  hours   (8.398E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       9.72e-010       4.15         1000       
   Water     3.15            4.32e+003    1000       
   Soil      86.2            8.64e+003    1000       
   Sediment  10.7            3.89e+004    0          
     Persistence Time: 9.11e+003 hr

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