ChemSpider 2D Image | 2-Boc-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid | C16H21NO5

2-Boc-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

  • Molecular FormulaC16H21NO5
  • Average mass307.342 Da
  • Monoisotopic mass307.141968 Da
  • ChemSpider ID19282827

More details:

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

1,2(1H)-Isoquinolinedicarboxylic acid, 3,4-dihydro-6-methoxy-, 2-(1,1-dimethylethyl) ester [ACD/Index Name]
2-(tert-butoxycarbonyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
2-[(tert-butoxy)carbonyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
2-Boc-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
499139-27-4 [RN]
6-Methoxy-2-{[(2-methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-1-isochinolincarbonsäure [German] [ACD/IUPAC Name]
6-Methoxy-2-{[(2-methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-1-isoquinolinecarboxylic acid [ACD/IUPAC Name]
Acide 6-méthoxy-2-{[(2-méthyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tétrahydro-1-isoquinoléinecarboxylique [French] [ACD/IUPAC Name]
[499139-27-4] [RN]
2-(TERT-BUTOXYCARBONYL)-6-METHOXY-3,4-DIHYDRO-1H-ISOQUINOLINE-1-CARBOXYLIC ACID
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 475.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.8±3.0 kJ/mol
    Flash Point: 241.3±28.7 °C
    Index of Refraction: 1.548
    Molar Refractivity: 79.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.99
    ACD/LogD (pH 5.5): 0.99
    ACD/BCF (pH 5.5): 1.20
    ACD/KOC (pH 5.5): 11.84
    ACD/LogD (pH 7.4): -0.61
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 76 Å2
    Polarizability: 31.6±0.5 10-24cm3
    Surface Tension: 47.9±3.0 dyne/cm
    Molar Volume: 250.8±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.45E-008  (Modified Grain method)
    Subcooled liquid VP: 3.27E-006 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):  58.41
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  208.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.543E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -11.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7561
   Biowin2 (Non-Linear Model)     :   0.8020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4928  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8387  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1789
   Biowin6 (MITI Non-Linear Model):   0.0945
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0533
 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):  0.000436 Pa (3.27E-006 mm Hg)
  Log Koa (Koawin est  ): 14.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00688 
       Octanol/air (Koa) model:  52.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.199 
       Mackay model           :  0.355 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.5302 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.434 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.277 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  247.1
      Log Koc:  2.393 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.430E-016  L/mol-sec
  Kb Half-Life at pH 8: 1.536E+014  years  
  Kb Half-Life at pH 7: 1.536E+015  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.665E+009  hours   (2.777E+008 days)
    Half-Life from Model Lake : 7.271E+010  hours   (3.03E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       1.54e-006       2.87         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.379           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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