ChemSpider 2D Image | 4,6-Dimethyl-N-phenyl-2-quinolinamine | C17H16N2

4,6-Dimethyl-N-phenyl-2-quinolinamine

  • Molecular FormulaC17H16N2
  • Average mass248.322 Da
  • Monoisotopic mass248.131348 Da
  • ChemSpider ID598768

More details:

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

2-Quinolinamine, 4,6-dimethyl-N-phenyl- [ACD/Index Name]
4,6-Dimethyl-N-phenyl-2-chinolinamin [German] [ACD/IUPAC Name]
4,6-Diméthyl-N-phényl-2-quinoléinamine [French] [ACD/IUPAC Name]
4,6-Dimethyl-N-phenyl-2-quinolinamine [ACD/IUPAC Name]
(4,6-dimethyl(2-quinolyl))phenylamine
(4,6-Dimethyl-quinolin-2-yl)-phenyl-amine
294668-01-2 [RN]
4,6-dimethyl-N-phenylquinolin-2-amine

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

BAS 00440701 [DBID]
TimTec1_000257 [DBID]
ZINC00055003 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 410.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.2±3.0 kJ/mol
Flash Point: 201.8±27.3 °C
Index of Refraction: 1.678
Molar Refractivity: 81.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1624.42
ACD/KOC (pH 5.5): 6800.15
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1722.04
ACD/KOC (pH 7.4): 7208.78
Polar Surface Area: 25 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 215.4±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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.33E-007  (Modified Grain method)
    Subcooled liquid VP: 1.31E-005 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):  0.9152
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.097 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.974E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -8.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.356
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6330
   Biowin2 (Non-Linear Model)     :   0.6292
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3878  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2489  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0274
   Biowin6 (MITI Non-Linear Model):   0.0152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8260
 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):  0.00175 Pa (1.31E-005 mm Hg)
  Log Koa (Koawin est  ): 13.356
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00172 
       Octanol/air (Koa) model:  5.57 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0584 
       Mackay model           :  0.121 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 346.8268 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.204 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0896 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.611E+004
      Log Koc:  4.749 

 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 = 3.287 (BCF = 1935)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.66E+006  hours   (2.358E+005 days)
    Half-Life from Model Lake : 6.175E+007  hours   (2.573E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              82.65  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.94  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       0.000953        0.74         1000       
   Water     7.33            900          1000       
   Soil      68              1.8e+003     1000       
   Sediment  24.6            8.1e+003     0          
     Persistence Time: 2.34e+003 hr

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