ChemSpider 2D Image | 4-({(3-Fluorobenzyl)[4-(2-quinolinylmethoxy)phenyl]amino}methyl)benzoic acid | C31H25FN2O3

4-({(3-Fluorobenzyl)[4-(2-quinolinylmethoxy)phenyl]amino}methyl)benzoic acid

  • Molecular FormulaC31H25FN2O3
  • Average mass492.540 Da
  • Monoisotopic mass492.184906 Da
  • ChemSpider ID116316

More details:






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

4-({(3-Fluorobenzyl)[4-(2-quinolinylmethoxy)phenyl]amino}methyl)benzoic acid [ACD/IUPAC Name]
4-({(3-fluorobenzyl)[4-(quinolin-2-ylmethoxy)phenyl]amino}methyl)benzoic acid
4-({[4-(2-Chinolinylmethoxy)phenyl](3-fluorbenzyl)amino}methyl)benzoesäure [German] [ACD/IUPAC Name]
Acide 4-({(3-fluorobenzyl)[4-(2-quinoléinylméthoxy)phényl]amino}méthyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[(3-fluorophenyl)methyl][4-(2-quinolinylmethoxy)phenyl]amino]methyl]- [ACD/Index Name]
133430-69-0 [RN]
4-({(3-Fluoro-benzyl)-[4-(quinolin-2-ylmethoxy)-phenyl]-amino}-methyl)-benzoic acid
4-[[N-[(3-Fluorophenyl)methyl]-4-(quinolin-2-ylmethoxy)anilino]methyl]benzoic acid
Benzoic acid, 4-((((3-fluorophenyl)methyl)(4-(2-quinolinylmethoxy)phenyl)amino)methyl)-

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

Eth 615 [DBID]
Eth-615 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 708.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.8±3.0 kJ/mol
Flash Point: 382.1±32.9 °C
Index of Refraction: 1.685
Molar Refractivity: 143.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.41
ACD/LogD (pH 5.5): 5.25
ACD/BCF (pH 5.5): 2818.67
ACD/KOC (pH 5.5): 4375.20
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 78.57
ACD/KOC (pH 7.4): 121.96
Polar Surface Area: 63 Å2
Polarizability: 56.9±0.5 10-24cm3
Surface Tension: 59.7±3.0 dyne/cm
Molar Volume: 377.6±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) =  7.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-015  (Modified Grain method)
    Subcooled liquid VP: 2.95E-012 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):  0.0004603
       log Kow used: 7.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010557 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.00E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.604E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.31  (KowWin est)
  Log Kaw used:  -15.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1934
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4787  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9474  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2676
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5349
 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):  3.93E-010 Pa (2.95E-012 mm Hg)
  Log Koa (Koawin est  ): 22.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.63E+003 
       Octanol/air (Koa) model:  1.53E+010 
   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 = 187.0481 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.686 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    :  6.172E+006
      Log Koc:  6.790 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.31 (estimated)

 Volatilization from Water:
    Henry LC:  8E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.624E+014  hours   (6.768E+012 days)
    Half-Life from Model Lake : 1.772E+015  hours   (7.383E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  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       4.54e-006       1.37         1000       
   Water     0.622           4.32e+003    1000       
   Soil      53.1            8.64e+003    1000       
   Sediment  46.3            3.89e+004    0          
     Persistence Time: 1.49e+004 hr




                    

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