ChemSpider 2D Image | 1,2,3,4-Tetrahydrochinolin-7-amin | C9H12N2

1,2,3,4-Tetrahydrochinolin-7-amin

  • Molecular FormulaC9H12N2
  • Average mass148.205 Da
  • Monoisotopic mass148.100052 Da
  • ChemSpider ID11627908

More details:

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

1,2,3,4-Tetrahydro-7-chinolinamin [German] [ACD/IUPAC Name]
1,2,3,4-Tétrahydro-7-quinoléinamine [French] [ACD/IUPAC Name]
1,2,3,4-Tetrahydro-7-quinolinamine [ACD/IUPAC Name]
1,2,3,4-Tetrahydrochinolin-7-amin
1,2,3,4-tetrahydroquinolin-7-amine
153856-89-4 [RN]
7-Amino-1,2,3,4-tetrahydroquinoline
7-Quinolinamine, 1,2,3,4-tetrahydro- [ACD/Index Name]
[153856-89-4] [RN]
1,2,3,4-Tetrahydro-quinolin-7-ylamine
More...

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

CCRIS 4693 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 321.9±31.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.4±3.0 kJ/mol
    Flash Point: 173.6±28.4 °C
    Index of Refraction: 1.600
    Molar Refractivity: 46.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 3
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.09
    ACD/LogD (pH 5.5): 0.31
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 18.84
    ACD/LogD (pH 7.4): 0.88
    ACD/BCF (pH 7.4): 2.74
    ACD/KOC (pH 7.4): 70.87
    Polar Surface Area: 38 Å2
    Polarizability: 18.2±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 134.6±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000674  (Modified Grain method)
    Subcooled liquid VP: 0.00269 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):  3118
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3581.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.54E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.215E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -7.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2642
   Biowin2 (Non-Linear Model)     :   0.0884
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5269  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3486  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0358
   Biowin6 (MITI Non-Linear Model):   0.0294
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3677
 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):  0.359 Pa (0.00269 mm Hg)
  Log Koa (Koawin est  ): 9.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.36E-006 
       Octanol/air (Koa) model:  0.000269 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000302 
       Mackay model           :  0.000669 
       Octanol/air (Koa) model:  0.021 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.2459 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.602 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000485 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  373.6
      Log Koc:  2.572 

 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 = 0.557 (BCF = 3.605)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  9.54E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.471E+005  hours   (3.113E+004 days)
    Half-Life from Model Lake : 8.151E+006  hours   (3.396E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.00925         1.2          1000       
   Water     31.2            900          1000       
   Soil      68.7            1.8e+003     1000       
   Sediment  0.0856          8.1e+003     0          
     Persistence Time: 1.15e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement