ChemSpider 2D Image | 1,7-Diphenyl-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-amine | C24H24N2

1,7-Diphenyl-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-amine

  • Molecular FormulaC24H24N2
  • Average mass340.461 Da
  • Monoisotopic mass340.193939 Da
  • ChemSpider ID2176427

More details:

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

1,7-Diphenyl-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]chinolin-9-amin [German] [ACD/IUPAC Name]
1,7-Diphényl-2,3,6,7-tétrahydro-1H,5H-pyrido[3,2,1-ij]quinoléin-9-amine [French] [ACD/IUPAC Name]
1,7-Diphenyl-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-amine [ACD/IUPAC Name]
1H,5H-Benzo[ij]quinolizin-9-amine, 2,3,6,7-tetrahydro-1,7-diphenyl- [ACD/Index Name]
1,7-diphenyl-1,2,3,5,6,7-hexahydropyrido[3,2,1-ij]quinolin-9-amine
1,7-diphenyl-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-ylamine
311773-69-0 [RN]
KNQQKKJIUATUAK-UHFFFAOYSA-N

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

A1394/0062344 [DBID]
AG-205/36871017 [DBID]
ChemDiv1_025663 [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: 502.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.1±3.0 kJ/mol
Flash Point: 234.4±25.2 °C
Index of Refraction: 1.692
Molar Refractivity: 107.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 97.18
ACD/KOC (pH 5.5): 368.38
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 1838.92
ACD/KOC (pH 7.4): 6971.14
Polar Surface Area: 29 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 59.9±5.0 dyne/cm
Molar Volume: 280.1±5.0 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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.72E-010  (Modified Grain method)
    Subcooled liquid VP: 6.35E-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):  0.1936
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0076689 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.23E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.786E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -8.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.813
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5120
   Biowin2 (Non-Linear Model)     :   0.2309
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9513  (months      )
   Biowin4 (Primary Survey Model) :   2.8329  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3853
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8682
 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):  8.47E-006 Pa (6.35E-008 mm Hg)
  Log Koa (Koawin est  ): 13.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.354 
       Octanol/air (Koa) model:  16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.928 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 228.9666 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.561 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.565E+006
      Log Koc:  6.409 

 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 = 3.414 (BCF = 2593)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  8.23E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.313E+007  hours   (5.469E+005 days)
    Half-Life from Model Lake : 1.432E+008  hours   (5.967E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.17  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       0.00432         1.12         1000       
   Water     5.11            1.44e+003    1000       
   Soil      62.9            2.88e+003    1000       
   Sediment  32              1.3e+004     0          
     Persistence Time: 3.6e+003 hr

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