ChemSpider 2D Image | JTC-801 | C26H25N3O2

JTC-801

  • Molecular FormulaC26H25N3O2
  • Average mass411.496 Da
  • Monoisotopic mass411.194672 Da
  • ChemSpider ID4470841

More details:

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

244218-93-7 [RN]
Benzamide, N-(4-amino-2-methyl-6-quinolinyl)-2-[(4-ethylphenoxy)methyl]- [ACD/Index Name]
BXU45ZH6LI
JTC 801
JTC-801 [Wiki]
JTC-801 FREE BASE
N-(4-Amino-2-methyl-6-chinolinyl)-2-[(4-ethylphenoxy)methyl]benzamid [German] [ACD/IUPAC Name]
N-(4-Amino-2-méthyl-6-quinoléinyl)-2-[(4-éthylphénoxy)méthyl]benzamide [French] [ACD/IUPAC Name]
N-(4-Amino-2-methyl-6-quinolinyl)-2-[(4-ethylphenoxy)methyl]benzamide [ACD/IUPAC Name]
N-(4-amino-2-methylquinolin-6-yl)-2-(4-ethylphenoxymethyl)benzamide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 580.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 305.1±30.1 °C
Index of Refraction: 1.688
Molar Refractivity: 126.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.53
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 8.14
ACD/KOC (pH 5.5): 31.03
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 50.93
ACD/KOC (pH 7.4): 194.05
Polar Surface Area: 77 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 57.6±3.0 dyne/cm
Molar Volume: 331.7±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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-014  (Modified Grain method)
    Subcooled liquid VP: 6.57E-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):  0.0763
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02187 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.522E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -16.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7693
   Biowin2 (Non-Linear Model)     :   0.7945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8928  (months      )
   Biowin4 (Primary Survey Model) :   3.2911  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3188
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5572
 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):  8.76E-010 Pa (6.57E-012 mm Hg)
  Log Koa (Koawin est  ): 22.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.42E+003 
       Octanol/air (Koa) model:  2.88E+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 = 237.5501 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.540 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    :  5.909E+006
      Log Koc:  6.772 

 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 = 3.386 (BCF = 2434)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.788E+015  hours   (1.162E+014 days)
    Half-Life from Model Lake : 3.041E+016  hours   (1.267E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  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       3.93e-007       1.08         1000       
   Water     4.86            1.44e+003    1000       
   Soil      66.6            2.88e+003    1000       
   Sediment  28.6            1.3e+004     0          
     Persistence Time: 3.95e+003 hr

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