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Search term: 164148-92-9 (Found by approved synonym)
ChemSpider 2D Image | 6-Amino-2-Boc-1,2,3,4-tetrahydroisoquinoline | C14H20N2O2

6-Amino-2-Boc-1,2,3,4-tetrahydroisoquinoline

  • Molecular FormulaC14H20N2O2
  • Average mass248.321 Da
  • Monoisotopic mass248.152481 Da
  • ChemSpider ID2037135

More details:

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

164148-92-9 [RN]
2(1H)-Isoquinolinecarboxylic acid, 6-amino-3,4-dihydro-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 6-amino-3,4-dihydro-2(1H)-isoquinolinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-6-amino-3,4-dihydro-2(1H)-isochinolincarboxylat [German] [ACD/IUPAC Name]
6-Amino-2-Boc-1,2,3,4-tetrahydroisoquinoline
6-AMINO-2-N-BOC-1,2,3,4-TETRAHYDRO-ISOQUINOLINE
6-Amino-3,4-dihydro-2(1H)-isoquinoléinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
MFCD03426351 [MDL number]
tert-butyl 6-amino-3,4-dihydroisoquinoline-2(1H)-carboxylate
[164148-92-9] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC04240073 [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: 394.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.5±3.0 kJ/mol
    Flash Point: 192.5±27.9 °C
    Index of Refraction: 1.569
    Molar Refractivity: 71.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.66
    ACD/LogD (pH 5.5): 2.46
    ACD/BCF (pH 5.5): 43.40
    ACD/KOC (pH 5.5): 509.70
    ACD/LogD (pH 7.4): 2.49
    ACD/BCF (pH 7.4): 45.69
    ACD/KOC (pH 7.4): 536.60
    Polar Surface Area: 56 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 47.4±3.0 dyne/cm
    Molar Volume: 216.8±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.85E-006  (Modified Grain method)
    Subcooled liquid VP: 9.28E-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):  72.64
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  437.97 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 :   6.20E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.531E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -9.596  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3459
   Biowin2 (Non-Linear Model)     :   0.0717
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1818  (months      )
   Biowin4 (Primary Survey Model) :   3.3527  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2260
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5501
 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):  0.0124 Pa (9.28E-005 mm Hg)
  Log Koa (Koawin est  ): 12.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000242 
       Octanol/air (Koa) model:  0.863 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00868 
       Mackay model           :  0.019 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.9718 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.583 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1029
      Log Koc:  3.013 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.190E-013  L/mol-sec
  Kb Half-Life at pH 8: 1.846E+011  years  
  Kb Half-Life at pH 7: 1.846E+012  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.574 (BCF = 37.49)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  6.2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.488E+008  hours   (6.2E+006 days)
    Half-Life from Model Lake : 1.623E+009  hours   (6.764E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       3.21e-005       1.17         1000       
   Water     11              1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.244           1.3e+004     0          
     Persistence Time: 2.66e+003 hr

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