ChemSpider 2D Image | 1-Methyl-1,2,3,4-tetrahydrochinolin-7-amin | C10H14N2

1-Methyl-1,2,3,4-tetrahydrochinolin-7-amin

  • Molecular FormulaC10H14N2
  • Average mass162.232 Da
  • Monoisotopic mass162.115692 Da
  • ChemSpider ID9392475

More details:






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

1-Methyl-1,2,3,4-tetrahydro-7-chinolinamin [German] [ACD/IUPAC Name]
1-Méthyl-1,2,3,4-tétrahydro-7-quinoléinamine [French] [ACD/IUPAC Name]
1-Methyl-1,2,3,4-tetrahydro-7-quinolinamine [ACD/IUPAC Name]
1-Methyl-1,2,3,4-tetrahydrochinolin-7-amin
1-methyl-1,2,3,4-tetrahydroquinolin-7-amine
7-Amino-1-methyl-1,2,3,4-tetrahydroquinoline
7-Quinolinamine, 1,2,3,4-tetrahydro-1-methyl- [ACD/Index Name]
1-Methyl-1,2,3,4-tetrahydro-7-quinolinylamine dihydrochloride
1-Methyl-1,2,3,4-tetrahydroquinolin-7-amine hydrochloride
1-Methyl-1,2,3,4-tetrahydro-quinolin-7-ylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD08063883 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 335.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.9±3.0 kJ/mol
Flash Point: 133.5±21.1 °C
Index of Refraction: 1.597
Molar Refractivity: 50.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.42
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 3.99
ACD/KOC (pH 5.5): 64.59
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 14.25
ACD/KOC (pH 7.4): 230.82
Polar Surface Area: 29 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 149.6±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00117  (Modified Grain method)
    Subcooled liquid VP: 0.00385 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):  919.8
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1870.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.715E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -6.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.276
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2860
   Biowin2 (Non-Linear Model)     :   0.0548
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3760  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1488  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0042
   Biowin6 (MITI Non-Linear Model):   0.0294
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2443
 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):  0.513 Pa (0.00385 mm Hg)
  Log Koa (Koawin est  ): 8.276
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.84E-006 
       Octanol/air (Koa) model:  4.63E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000211 
       Mackay model           :  0.000467 
       Octanol/air (Koa) model:  0.00369 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.5107 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.598 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000339 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  464
      Log Koc:  2.667 

 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 = 0.978 (BCF = 9.512)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.805E+004  hours   (1585 days)
    Half-Life from Model Lake : 4.152E+005  hours   (1.73E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       0.0483          1.2          1000       
   Water     25.5            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  0.124           8.1e+003     0          
     Persistence Time: 979 hr




                    

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