ChemSpider 2D Image | 2,3,5,6,7,8-Hexahydro-1H-cyclopenta[b]quinolin-9-amine | C12H16N2

2,3,5,6,7,8-Hexahydro-1H-cyclopenta[b]quinolin-9-amine

  • Molecular FormulaC12H16N2
  • Average mass188.269 Da
  • Monoisotopic mass188.131348 Da
  • ChemSpider ID525510

More details:






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

1H-Cyclopenta[b]quinolin-9-amine, 2,3,5,6,7,8-hexahydro- [ACD/Index Name]
2,3,5,6,7,8-Hexahydro-1H-cyclopenta[b]chinolin-9-amin [German] [ACD/IUPAC Name]
2,3,5,6,7,8-Hexahydro-1H-cyclopenta[b]quinoléin-9-amine [French] [ACD/IUPAC Name]
2,3,5,6,7,8-Hexahydro-1H-cyclopenta[b]quinolin-9-amine [ACD/IUPAC Name]
9-Amino-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinoline
1,2,3,5,6,7,8-heptahydrocyclopenta[2,1-b]quinoline-9-ylamine
1H-Cyclopenta(b)quinolin-9-amine, 2,3,5,6,7,8-hexahydro-
1H-Cyclopenta(b)quinoline, 2,3,5,6,7,8-hexahydro-9-amino-
1H-Cyclopenta[b]quinolin-9-amine, 2,3,5,6,7,8-hexahydro- monohydrochloride-
2,3,5,6,7,8-Hexahydro-1H-cyclopenta(b)quinolin-9-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00371778 [DBID]
BRN 0475930 [DBID]
CBDivE_008152 [DBID]
ZERO/005050 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 368.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.5±3.0 kJ/mol
Flash Point: 204.0±15.1 °C
Index of Refraction: 1.634
Molar Refractivity: 57.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 0.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.60
ACD/LogD (pH 7.4): 0.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.86
Polar Surface Area: 39 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 55.8±3.0 dyne/cm
Molar Volume: 160.9±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.35E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000476 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):  72.52
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5114.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-009  atm-m3/mole
   Group Method:   2.87E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.169E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -7.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4883
   Biowin2 (Non-Linear Model)     :   0.2887
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1346  (months      )
   Biowin4 (Primary Survey Model) :   3.1749  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2028
   Biowin6 (MITI Non-Linear Model):   0.0123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3521
 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):  0.0635 Pa (0.000476 mm Hg)
  Log Koa (Koawin est  ): 10.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.73E-005 
       Octanol/air (Koa) model:  0.00764 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0017 
       Mackay model           :  0.00377 
       Octanol/air (Koa) model:  0.379 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 194.7046 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.659 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00274 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3120
      Log Koc:  3.494 

 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 = 1.860 (BCF = 72.51)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.799E+006  hours   (1.166E+005 days)
    Half-Life from Model Lake : 3.054E+007  hours   (1.272E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       0.00136         1.32         1000       
   Water     9.75            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.547           1.3e+004     0          
     Persistence Time: 2.72e+003 hr




                    

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