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Search term: 811842-15-6 (Found by approved synonym)
ChemSpider 2D Image | 2-Aminomethyl-1-N-Boc-1,2,3,4-Tetrahydroquinoline | C15H22N2O2

2-Aminomethyl-1-N-Boc-1,2,3,4-Tetrahydroquinoline

  • Molecular FormulaC15H22N2O2
  • Average mass262.347 Da
  • Monoisotopic mass262.168121 Da
  • ChemSpider ID2037250

More details:

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

1(2H)-Quinolinecarboxylic acid, 2-(aminomethyl)-3,4-dihydro-, 1,1-dimethylethyl ester [ACD/Index Name]
2-(Aminométhyl)-3,4-dihydro-1(2H)-quinoléinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Aminomethyl-1-N-Boc-1,2,3,4-Tetrahydroquinoline
2-Methyl-2-propanyl 2-(aminomethyl)-3,4-dihydro-1(2H)-quinolinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-2-(aminomethyl)-3,4-dihydro-1(2H)-chinolincarboxylat [German] [ACD/IUPAC Name]
811842-15-6 [RN]
tert-butyl 2-(aminomethyl)-1,2,3,4-tetrahydroquinoline-1-carboxylate
tert-Butyl 2-(aminomethyl)-3,4-dihydroquinoline-1(2H)-carboxylate
[811842-15-6] [RN]
1-Boc-2-Aminomethyl-1,2,3,4-tetrahydroquinoline
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 376.5±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.4±3.0 kJ/mol
    Flash Point: 181.5±22.1 °C
    Index of Refraction: 1.540
    Molar Refractivity: 75.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.14
    ACD/LogD (pH 5.5): -0.19
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.76
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.77
    Polar Surface Area: 56 Å2
    Polarizability: 29.7±0.5 10-24cm3
    Surface Tension: 41.9±3.0 dyne/cm
    Molar Volume: 239.2±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000113 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):  133.6
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  136.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.23E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.661E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -8.423  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.153
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7268
   Biowin2 (Non-Linear Model)     :   0.5638
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3102  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4842  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0491
   Biowin6 (MITI Non-Linear Model):   0.0275
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1177
 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):  0.0151 Pa (0.000113 mm Hg)
  Log Koa (Koawin est  ): 12.153
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000199 
       Octanol/air (Koa) model:  0.349 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00714 
       Mackay model           :  0.0157 
       Octanol/air (Koa) model:  0.965 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.8877 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.785 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2073
      Log Koc:  3.317 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.118E-025  L/mol-sec
  Kb Half-Life at pH 8: 2.409E+022  years  
  Kb Half-Life at pH 7: 2.409E+023  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.174 (BCF = 149.2)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  9.23E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.027E+007  hours   (4.281E+005 days)
    Half-Life from Model Lake : 1.121E+008  hours   (4.67E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       0.000679        3.57         1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.41            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

    Click to predict properties on the Chemicalize site


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