ChemSpider 2D Image | 1-(2,3,6,7-Tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-yl)methanamine | C13H18N2

1-(2,3,6,7-Tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-yl)methanamine

  • Molecular FormulaC13H18N2
  • Average mass202.295 Da
  • Monoisotopic mass202.147003 Da
  • ChemSpider ID375286

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

1-(2,3,6,7-Tetrahydro-1H,5H-pyrido[3,2,1-ij]chinolin-9-yl)methanamin [German] [ACD/IUPAC Name]
1-(2,3,6,7-Tétrahydro-1H,5H-pyrido[3,2,1-ij]quinoléin-9-yl)méthanamine [French] [ACD/IUPAC Name]
1-(2,3,6,7-Tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-yl)methanamine [ACD/IUPAC Name]
1H,5H-Benzo[ij]quinolizine-9-methanamine, 2,3,6,7-tetrahydro- [ACD/Index Name]
(1,2,3,5,6,7-Hexahydropyrido[3,2,1-ij]quinolin-9-yl)methanamine
(2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-ylmethyl)amine
[500731-75-9]
1-(2,3,6,7-TETRAHYDRO-1H,5H-PYRIDO[3,2,1-IJ]-QUINOLIN-9-YL)METHANAMINE
500731-75-9 [RN]
C-(2,3,6,7-Tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-yl)-methylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3908/0166193 [DBID]
MFCD01714708 [DBID]
NSC160124 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 389.0±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.8±3.0 kJ/mol
Flash Point: 163.4±17.2 °C
Index of Refraction: 1.627
Molar Refractivity: 62.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): -1.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.38
Polar Surface Area: 29 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 52.8±5.0 dyne/cm
Molar Volume: 176.5±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.34E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000595 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):  979
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2767.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.06E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.268E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -6.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7091
   Biowin2 (Non-Linear Model)     :   0.5442
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3721  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1741  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0130
   Biowin6 (MITI Non-Linear Model):   0.0259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9833
 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):  0.0793 Pa (0.000595 mm Hg)
  Log Koa (Koawin est  ): 9.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.78E-005 
       Octanol/air (Koa) model:  0.00186 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00136 
       Mackay model           :  0.00302 
       Octanol/air (Koa) model:  0.13 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.1897 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.220 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00219 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2504
      Log Koc:  3.399 

 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 = 1.686 (BCF = 48.55)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.051E+005  hours   (8546 days)
    Half-Life from Model Lake : 2.238E+006  hours   (9.324E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       0.024           2.44         1000       
   Water     14              900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.398           8.1e+003     0          
     Persistence Time: 1.54e+003 hr




                    

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