ChemSpider 2D Image | 6,6'-Dimethyl-2,3'-biquinolin-5-amine | C20H17N3

6,6'-Dimethyl-2,3'-biquinolin-5-amine

  • Molecular FormulaC20H17N3
  • Average mass299.369 Da
  • Monoisotopic mass299.142242 Da
  • ChemSpider ID624150

More details:

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

[2,3'-Biquinolin]-5-amine, 6,6'-dimethyl- [ACD/Index Name]
6,6'-Dimethyl-2,3'-bichinolin-5-amin [German] [ACD/IUPAC Name]
6,6'-Diméthyl-2,3'-biquinoléin-5-amine [French] [ACD/IUPAC Name]
6,6'-Dimethyl-2,3'-biquinolin-5-amine [ACD/IUPAC Name]
6,6'-Dimethyl-[2,3']biquinolinyl-5-ylamine
6-methyl-2-(6-methyl(3-quinolyl))-5-quinolylamine

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

A3326/0141216 [DBID]
TimTec1_006517 [DBID]
ZINC00111728 [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: 528.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 306.6±15.9 °C
Index of Refraction: 1.721
Molar Refractivity: 96.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 246.79
ACD/KOC (pH 5.5): 1784.19
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 251.98
ACD/KOC (pH 7.4): 1821.67
Polar Surface Area: 52 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 244.2±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-010  (Modified Grain method)
    Subcooled liquid VP: 2.28E-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):  0.2329
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5175 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-015  atm-m3/mole
   Group Method:   1.65E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.755E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -12.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.155
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4806
   Biowin2 (Non-Linear Model)     :   0.1197
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2529  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1704  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1793
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0441
 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):  3.04E-006 Pa (2.28E-008 mm Hg)
  Log Koa (Koawin est  ): 17.155
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  3.51E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2720 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.412E+006
      Log Koc:  6.533 

 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 = 2.560 (BCF = 363.1)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  6.14E+010  hours   (2.558E+009 days)
    Half-Life from Model Lake : 6.698E+011  hours   (2.791E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       6.51e-006       1.28         1000       
   Water     10.6            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  4.27            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

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