ChemSpider 2D Image | 2-{[2-(2-Propyn-1-yloxy)-1-naphthyl]methyl}-1,2,3,4-tetrahydroisoquinoline | C23H21NO

2-{[2-(2-Propyn-1-yloxy)-1-naphthyl]methyl}-1,2,3,4-tetrahydroisoquinoline

  • Molecular FormulaC23H21NO
  • Average mass327.419 Da
  • Monoisotopic mass327.162323 Da
  • ChemSpider ID2046909

More details:

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

2-{[2-(2-Propin-1-yloxy)-1-naphthyl]methyl}-1,2,3,4-tetrahydroisochinolin [German] [ACD/IUPAC Name]
2-{[2-(2-Propyn-1-yloxy)-1-naphthyl]methyl}-1,2,3,4-tetrahydroisoquinoline [ACD/IUPAC Name]
2-{[2-(2-Propyn-1-yloxy)-1-naphtyl]méthyl}-1,2,3,4-tétrahydroisoquinoléine [French] [ACD/IUPAC Name]
Isoquinoline, 1,2,3,4-tetrahydro-2-[[2-(2-propyn-1-yloxy)-1-naphthalenyl]methyl]- [ACD/Index Name]
1-[3,4-dihydro-2(1H)-isoquinolinylmethyl]-2-naphthyl 2-propynyl ether
2-([2-(2-PROPYNYLOXY)-1-NAPHTHYL]METHYL)-1,2,3,4-TETRAHYDROISOQUINOLINE
2-{[2-(2-propynyloxy)-1-naphthyl]methyl}-1,2,3,4-tetrahydroisoquinoline
2-{[2-(prop-2-yn-1-yloxy)naphthalen-1-yl]methyl}-1,2,3,4-tetrahydroisoquinoline
860648-80-2 [RN]
MFCD05974991 [MDL number]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 487.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.4±3.0 kJ/mol
    Flash Point: 141.5±31.0 °C
    Index of Refraction: 1.654
    Molar Refractivity: 102.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.68
    ACD/LogD (pH 5.5): 3.29
    ACD/BCF (pH 5.5): 75.97
    ACD/KOC (pH 5.5): 268.45
    ACD/LogD (pH 7.4): 4.72
    ACD/BCF (pH 7.4): 2055.24
    ACD/KOC (pH 7.4): 7262.23
    Polar Surface Area: 12 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 52.7±3.0 dyne/cm
    Molar Volume: 280.5±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.05E-009  (Modified Grain method)
    Subcooled liquid VP: 2.96E-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):  3.556
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.049644 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Propargyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.118E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -8.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5730
   Biowin2 (Non-Linear Model)     :   0.2615
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0878  (months      )
   Biowin4 (Primary Survey Model) :   3.0959  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1673
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2455
 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):  3.95E-005 Pa (2.96E-007 mm Hg)
  Log Koa (Koawin est  ): 13.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.076 
       Octanol/air (Koa) model:  5.55 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.733 
       Mackay model           :  0.859 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.8845 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.558 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.796 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.49E+006
      Log Koc:  6.173 

 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 = 3.253 (BCF = 1791)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.256E+006  hours   (3.023E+005 days)
    Half-Life from Model Lake : 7.916E+007  hours   (3.298E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       0.00234         1.12         1000       
   Water     5.88            1.44e+003    1000       
   Soil      70.4            2.88e+003    1000       
   Sediment  23.8            1.3e+004     0          
     Persistence Time: 3.46e+003 hr

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