ChemSpider 2D Image | 7-Amino-2-Boc-4,4-dimethyl-1,2,3,4-tetrahydroisoquinoline | C16H24N2O2

7-Amino-2-Boc-4,4-dimethyl-1,2,3,4-tetrahydroisoquinoline

  • Molecular FormulaC16H24N2O2
  • Average mass276.374 Da
  • Monoisotopic mass276.183777 Da
  • ChemSpider ID10716465

More details:

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

2(1H)-Isoquinolinecarboxylic acid, 7-amino-3,4-dihydro-4,4-dimethyl-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 7-amino-4,4-dimethyl-3,4-dihydro-2(1H)-isoquinolinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-7-amino-4,4-dimethyl-3,4-dihydro-2(1H)-isochinolincarboxylat [German] [ACD/IUPAC Name]
645418-66-2 [RN]
7-Amino-2-Boc-4,4-dimethyl-1,2,3,4-tetrahydroisoquinoline
7-Amino-4,4-diméthyl-3,4-dihydro-2(1H)-isoquinoléinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
tert-butyl 7-amino-4,4-dimethyl-3,4-dihydroisoquinoline-2(1H)-carboxylate
[645418-66-2] [RN]
223915-75-1 [RN]
7-amino-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylic acid tert-butyl ester
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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: 396.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.7±3.0 kJ/mol
    Flash Point: 193.8±27.9 °C
    Index of Refraction: 1.542
    Molar Refractivity: 80.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.69
    ACD/LogD (pH 5.5): 3.19
    ACD/BCF (pH 5.5): 151.48
    ACD/KOC (pH 5.5): 1207.14
    ACD/LogD (pH 7.4): 3.27
    ACD/BCF (pH 7.4): 178.53
    ACD/KOC (pH 7.4): 1422.67
    Polar Surface Area: 56 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 40.9±3.0 dyne/cm
    Molar Volume: 255.2±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-006  (Modified Grain method)
    Subcooled liquid VP: 4.36E-005 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):  9.11
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.932 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.222E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -9.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0939
   Biowin2 (Non-Linear Model)     :   0.0052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9825  (months      )
   Biowin4 (Primary Survey Model) :   3.2274  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1853
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9217
 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):  0.00581 Pa (4.36E-005 mm Hg)
  Log Koa (Koawin est  ): 13.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000516 
       Octanol/air (Koa) model:  3.64 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0183 
       Mackay model           :  0.0396 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.1575 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.586 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.029 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2528
      Log Koc:  3.403 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.414E-017  L/mol-sec
  Kb Half-Life at pH 8: 1.553E+015  years  
  Kb Half-Life at pH 7: 1.553E+016  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.245 (BCF = 175.7)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.93E+007  hours   (3.721E+006 days)
    Half-Life from Model Lake : 9.742E+008  hours   (4.059E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       5.25e-005       1.17         1000       
   Water     8.73            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.68            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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