ChemSpider 2D Image | 2-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one | C16H17NO4

2-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one

  • Molecular FormulaC16H17NO4
  • Average mass287.310 Da
  • Monoisotopic mass287.115753 Da
  • ChemSpider ID628912

More details:






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

2-(3,4-Dihydro-2(1H)-isochinolinylmethyl)-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-on [German] [ACD/IUPAC Name]
2-(3,4-Dihydro-2(1H)-isoquinoléinylméthyl)-3-hydroxy-6-(hydroxyméthyl)-4H-pyran-4-one [French] [ACD/IUPAC Name]
2-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one [ACD/IUPAC Name]
4H-Pyran-4-one, 2-[(3,4-dihydro-2(1H)-isoquinolinyl)methyl]-3-hydroxy-6-(hydroxymethyl)- [ACD/Index Name]
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-6-(hydroxymethyl)pyran-4-one
2-(3,4-Dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-6-hydroxymethyl-pyran-4-one
2-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one
303035-66-7 [RN]
3-hydroxy-6-(hydroxymethyl)-2-(2-1,2,3,4-tetrahydroisoquinolylmethyl)pyran-4-one
C16H17NO4

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

IFLab1_001837 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 523.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.9±3.0 kJ/mol
Flash Point: 270.1±30.1 °C
Index of Refraction: 1.645
Molar Refractivity: 76.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): -0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.33
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 2.44
ACD/KOC (pH 7.4): 50.34
Polar Surface Area: 70 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 62.5±3.0 dyne/cm
Molar Volume: 211.1±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) =  0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.61E-012  (Modified Grain method)
    Subcooled liquid VP: 3.98E-010 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):  6364
       log Kow used: 0.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6254.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.30E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.333E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.42  (KowWin est)
  Log Kaw used:  -9.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.945
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4371
   Biowin2 (Non-Linear Model)     :   0.0126
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5234  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3036  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2603
   Biowin6 (MITI Non-Linear Model):   0.0746
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2748
 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):  5.31E-008 Pa (3.98E-010 mm Hg)
  Log Koa (Koawin est  ): 9.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  56.5 
       Octanol/air (Koa) model:  0.00216 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.147 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.5721 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.739 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.42 (estimated)

 Volatilization from Water:
    Henry LC:  7.3E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.359E+008  hours   (5.665E+006 days)
    Half-Life from Model Lake : 1.483E+009  hours   (6.179E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0714          1.32         1000       
   Water     49.7            900          1000       
   Soil      50.1            1.8e+003     1000       
   Sediment  0.0979          8.1e+003     0          
     Persistence Time: 687 hr




                    

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