ChemSpider 2D Image | (8S)-5,6,7,8-Tetrahydrochinolin-8-amin | C9H12N2

(8S)-5,6,7,8-Tetrahydrochinolin-8-amin

  • Molecular FormulaC9H12N2
  • Average mass148.205 Da
  • Monoisotopic mass148.100052 Da
  • ChemSpider ID13076610
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(8S)-5,6,7,8-Tetrahydro-8-chinolinamin [German] [ACD/IUPAC Name]
(8S)-5,6,7,8-Tétrahydro-8-quinoléinamine [French] [ACD/IUPAC Name]
(8S)-5,6,7,8-Tetrahydro-8-quinolinamine [ACD/IUPAC Name]
(8S)-5,6,7,8-Tetrahydrochinolin-8-amin
(8S)-5,6,7,8-Tetrahydroquinolin-8-amine
8-Quinolinamine, 5,6,7,8-tetrahydro-, (8S)- [ACD/Index Name]
(8S)-5,6,7,8-Tetrahydro-quinolin-8-ylamine
(S)-5,6,7,8-tetrahydroquinolin-8-amine
(S)-5,6,7,8-Tetrahydro-quinolin-8-ylamine
[369656-57-5]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 277.3±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.6±3.0 kJ/mol
Flash Point: 146.0±11.2 °C
Index of Refraction: 1.566
Molar Refractivity: 44.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.68
ACD/LogD (pH 5.5): -1.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.97
Polar Surface Area: 39 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 137.1±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) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  254.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0106  (Modified Grain method)
    Subcooled liquid VP: 0.0213 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):  1e+006
       log Kow used: 0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0432e+005 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 :   6.86E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.067E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -7.552  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7309
   Biowin2 (Non-Linear Model)     :   0.7217
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6071  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5899  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2697
   Biowin6 (MITI Non-Linear Model):   0.1786
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0394
 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):  2.84 Pa (0.0213 mm Hg)
  Log Koa (Koawin est  ): 8.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E-006 
       Octanol/air (Koa) model:  6.49E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.82E-005 
       Mackay model           :  8.45E-005 
       Octanol/air (Koa) model:  0.00516 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.2729 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.659 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.13E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2282
      Log Koc:  3.358 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.87 (estimated)

 Volatilization from Water:
    Henry LC:  6.86E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.039E+006  hours   (4.329E+004 days)
    Half-Life from Model Lake : 1.133E+007  hours   (4.723E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00885         5.32         1000       
   Water     42.1            900          1000       
   Soil      57.8            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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