ChemSpider 2D Image | BOC-7-HYDROXY-TIC-OH | C15H19NO5

BOC-7-HYDROXY-TIC-OH

  • Molecular FormulaC15H19NO5
  • Average mass293.315 Da
  • Monoisotopic mass293.126312 Da
  • ChemSpider ID5144387

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-7-Hydroxy-2-{[(2-methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-3-isochinolincarbonsäure [German] [ACD/IUPAC Name]
(3S)-7-Hydroxy-2-{[(2-methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid [ACD/IUPAC Name]
(S)-2-(tert-Butoxycarbonyl)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
142335-42-0 [RN]
2,3(1H)-Isoquinolinedicarboxylic acid, 3,4-dihydro-7-hydroxy-, 2-(1,1-dimethylethyl) ester, (3S)- [ACD/Index Name]
Acide (3S)-7-hydroxy-2-{[(2-méthyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tétrahydro-3-isoquinoléinecarboxylique [French] [ACD/IUPAC Name]
BOC-7-HYDROXY-TIC-OH
MFCD00671683 [MDL number]
(3S)-2-(TERT-BUTOXYCARBONYL)-7-HYDROXY-3,4-DIHYDRO-1H-ISOQUINOLINE-3-CARBOXYLIC ACID
(3S)-2-[(tert-butoxy)carbonyl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCI60_023359 [DBID]
NSC667003 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 496.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 80.5±3.0 kJ/mol
    Flash Point: 254.2±28.7 °C
    Index of Refraction: 1.579
    Molar Refractivity: 74.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.66
    ACD/LogD (pH 5.5): 0.25
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.10
    ACD/LogD (pH 7.4): -1.13
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 87 Å2
    Polarizability: 29.7±0.5 10-24cm3
    Surface Tension: 56.2±3.0 dyne/cm
    Molar Volume: 225.2±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.08E-009  (Modified Grain method)
    Subcooled liquid VP: 3.21E-007 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):  808.2
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12016 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.859E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -13.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7467
   Biowin2 (Non-Linear Model)     :   0.5643
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6383  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8215  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0360
   Biowin6 (MITI Non-Linear Model):   0.0304
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1547
 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):  4.28E-005 Pa (3.21E-007 mm Hg)
  Log Koa (Koawin est  ): 16.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0701 
       Octanol/air (Koa) model:  8.22E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.717 
       Mackay model           :  0.849 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.3308 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.016 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.783 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  550.7
      Log Koc:  2.741 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.774E-014  L/mol-sec
  Kb Half-Life at pH 8: 3.804E+011  years  
  Kb Half-Life at pH 7: 3.804E+012  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   3.7E+012  hours   (1.542E+011 days)
    Half-Life from Model Lake : 4.036E+013  hours   (1.682E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       9.62e-009       2.03         1000       
   Water     15.4            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.144           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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