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Search term: MF = 'C_{22}H_{24}FN_{3}'
ChemSpider 2D Image | 2-(4-Fluorophenyl)-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-4-quinolinamine | C22H24FN3

2-(4-Fluorophenyl)-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-4-quinolinamine

  • Molecular FormulaC22H24FN3
  • Average mass349.444 Da
  • Monoisotopic mass349.195435 Da
  • ChemSpider ID9984888

More details:

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

2-(4-Fluorophényl)-N-[2-(1-méthyl-2-pyrrolidinyl)éthyl]-4-quinoléinamine [French] [ACD/IUPAC Name]
2-(4-Fluorophenyl)-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-4-quinolinamine [ACD/IUPAC Name]
2-(4-fluorophenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]quinolin-4-amine
2-(4-Fluorphenyl)-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-4-chinolinamin [German] [ACD/IUPAC Name]
4-Quinolinamine, 2-(4-fluorophenyl)-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]- [ACD/Index Name]
[2-(4-Fluoro-phenyl)-quinolin-4-yl]-[2-(1-methyl-pyrrolidin-2-yl)-ethyl]-amine
2-(4-fluorophenyl)-N-(2-(1-methylpyrrolidin-2-yl)ethyl)quinolin-4-amine
510755-24-5 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 511.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 263.0±30.1 °C
Index of Refraction: 1.628
Molar Refractivity: 105.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.88
ACD/LogD (pH 5.5): 0.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 1.28
ACD/KOC (pH 7.4): 5.83
Polar Surface Area: 28 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 298.0±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-009  (Modified Grain method)
    Subcooled liquid VP: 9.29E-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):  5.9
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83.44 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.586E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -11.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.597
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6678
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6302  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9606  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3078
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7236
 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):  1.24E-005 Pa (9.29E-008 mm Hg)
  Log Koa (Koawin est  ): 16.597
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.242 
       Octanol/air (Koa) model:  9.71E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.897 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.5612 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.757 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.924 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.608E+006
      Log Koc:  6.881 

 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 = 2.936 (BCF = 862.7)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.368E+010  hours   (1.403E+009 days)
    Half-Life from Model Lake : 3.674E+011  hours   (1.531E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       6.86e-007       1.51         1000       
   Water     3.32            4.32e+003    1000       
   Soil      88.2            8.64e+003    1000       
   Sediment  8.52            3.89e+004    0          
     Persistence Time: 8.89e+003 hr

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