ChemSpider 2D Image | N-boc 1,2,3,4-Tetrahydro-isoquinolin-7-ol | C14H19NO3

N-boc 1,2,3,4-Tetrahydro-isoquinolin-7-ol

  • Molecular FormulaC14H19NO3
  • Average mass249.306 Da
  • Monoisotopic mass249.136490 Da
  • ChemSpider ID8737964

More details:

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

188576-49-0 [RN]
2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-7-hydroxy-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 7-hydroxy-3,4-dihydro-2(1H)-isoquinolinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-7-hydroxy-3,4-dihydro-2(1H)-isochinolincarboxylat [German] [ACD/IUPAC Name]
7-Hydroxy-3,4-dihydro-2(1H)-isoquinoléinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
N-boc 1,2,3,4-Tetrahydro-isoquinolin-7-ol
TERT-BUTYL 7-HYDROXY-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXYLATE
'188576-49-0 [EINECS]
1912-47-6 [RN]
7-Hydroxy-2-N-Boc-3,4-dihydroisoquinoline
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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: 1.2±0.1 g/cm3
    Boiling Point: 391.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 66.6±3.0 kJ/mol
    Flash Point: 190.5±27.9 °C
    Index of Refraction: 1.558
    Molar Refractivity: 68.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.21
    ACD/LogD (pH 5.5): 2.95
    ACD/BCF (pH 5.5): 102.32
    ACD/KOC (pH 5.5): 955.74
    ACD/LogD (pH 7.4): 2.95
    ACD/BCF (pH 7.4): 102.11
    ACD/KOC (pH 7.4): 953.75
    Polar Surface Area: 50 Å2
    Polarizability: 27.2±0.5 10-24cm3
    Surface Tension: 46.6±3.0 dyne/cm
    Molar Volume: 212.9±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.92E-006  (Modified Grain method)
    Subcooled liquid VP: 3.8E-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):  115.5
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1061.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.113E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -10.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6949
   Biowin2 (Non-Linear Model)     :   0.5598
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3709  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4994  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0070
   Biowin6 (MITI Non-Linear Model):   0.0493
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1916
 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):  0.00507 Pa (3.8E-005 mm Hg)
  Log Koa (Koawin est  ): 13.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000592 
       Octanol/air (Koa) model:  8.09 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0209 
       Mackay model           :  0.0452 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.0046 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.061 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0331 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6160
      Log Koc:  3.790 

 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 = 1.910 (BCF = 81.34)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.079E+008  hours   (2.116E+007 days)
    Half-Life from Model Lake : 5.541E+009  hours   (2.309E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       1.39e-005       2.12         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.659           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

    Click to predict properties on the Chemicalize site


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