ChemSpider 2D Image | N-Butyl-N-ethyl-8-mesityl-2-methyl-4-quinolinamine | C25H32N2

N-Butyl-N-ethyl-8-mesityl-2-methyl-4-quinolinamine

  • Molecular FormulaC25H32N2
  • Average mass360.535 Da
  • Monoisotopic mass360.256561 Da
  • ChemSpider ID8126399

More details:

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

4-Quinolinamine, N-butyl-N-ethyl-2-methyl-8-(2,4,6-trimethylphenyl)- [ACD/Index Name]
N-butyl-N-ethyl-2-methyl-8-(2,4,6-trimethylphenyl)quinolin-4-amine
N-Butyl-N-ethyl-8-mesityl-2-methyl-4-chinolinamin [German] [ACD/IUPAC Name]
N-Butyl-N-éthyl-8-mésityl-2-méthyl-4-quinoléinamine [French] [ACD/IUPAC Name]
N-Butyl-N-ethyl-8-mesityl-2-methyl-4-quinolinamine [ACD/IUPAC Name]
Butyl-ethyl-[2-methyl-8-(2,4,6-trimethyl-phenyl)-quinolin-4-yl]-amine
CHEMBL325047
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL325047/

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

Density: 1.0±0.1 g/cm3
Boiling Point: 457.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 230.4±27.3 °C
Index of Refraction: 1.593
Molar Refractivity: 118.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.66
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 255.30
ACD/KOC (pH 5.5): 363.53
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 1267.16
ACD/KOC (pH 7.4): 1804.34
Polar Surface Area: 16 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 351.2±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) =  8.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.33E-010  (Modified Grain method)
    Subcooled liquid VP: 5.4E-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):  0.0004933
       log Kow used: 8.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01138 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.87E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.088E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.24  (KowWin est)
  Log Kaw used:  -6.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.041
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6977
   Biowin2 (Non-Linear Model)     :   0.4547
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1465  (months      )
   Biowin4 (Primary Survey Model) :   3.0345  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0317
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6714
 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):  7.2E-006 Pa (5.4E-008 mm Hg)
  Log Koa (Koawin est  ): 15.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.417 
       Octanol/air (Koa) model:  270 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.938 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 247.5940 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.518 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.836E+007
      Log Koc:  7.264 

 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 = 3.114 (BCF = 1301)
       log Kow used: 8.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.873E+005  hours   (1.197E+004 days)
    Half-Life from Model Lake : 3.134E+006  hours   (1.306E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00948         1.04         1000       
   Water     1.38            1.44e+003    1000       
   Soil      30.9            2.88e+003    1000       
   Sediment  67.7            1.3e+004     0          
     Persistence Time: 4.79e+003 hr

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