ChemSpider 2D Image | 5-[3-(4-Biphenylyloxy)-1-propyn-1-yl]-4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinoline | C27H25NO4

5-[3-(4-Biphenylyloxy)-1-propyn-1-yl]-4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinoline

  • Molecular FormulaC27H25NO4
  • Average mass427.492 Da
  • Monoisotopic mass427.178345 Da
  • ChemSpider ID2606226

More details:

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

1,3-Dioxolo[4,5-g]isoquinoline, 5-[3-([1,1'-biphenyl]-4-yloxy)-1-propyn-1-yl]-5,6,7,8-tetrahydro-4-methoxy-6-methyl- [ACD/Index Name]
5-[3-(4-Biphenylyloxy)-1-propin-1-yl]-4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isochinolin [German] [ACD/IUPAC Name]
5-[3-(4-Biphénylyloxy)-1-propyn-1-yl]-4-méthoxy-6-méthyl-5,6,7,8-tétrahydro[1,3]dioxolo[4,5-g]isoquinoléine [French] [ACD/IUPAC Name]
5-[3-(4-Biphenylyloxy)-1-propyn-1-yl]-4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinoline [ACD/IUPAC Name]
4-methoxy-6-methyl-5-[3-(4-phenylphenoxy)prop-1-ynyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
858741-41-0 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 589.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.0±3.0 kJ/mol
    Flash Point: 165.6±27.3 °C
    Index of Refraction: 1.663
    Molar Refractivity: 122.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.83
    ACD/LogD (pH 5.5): 4.76
    ACD/BCF (pH 5.5): 1960.93
    ACD/KOC (pH 5.5): 6061.41
    ACD/LogD (pH 7.4): 5.16
    ACD/BCF (pH 7.4): 4913.24
    ACD/KOC (pH 7.4): 15187.23
    Polar Surface Area: 40 Å2
    Polarizability: 48.6±0.5 10-24cm3
    Surface Tension: 61.6±5.0 dyne/cm
    Molar Volume: 330.9±5.0 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) =  5.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-012  (Modified Grain method)
    Subcooled liquid VP: 9.49E-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):  0.2382
       log Kow used: 5.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00088323 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.79E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.082E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.79  (KowWin est)
  Log Kaw used:  -12.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0492
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7143  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1878  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2428
   Biowin6 (MITI Non-Linear Model):   0.0438
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7247
 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):  1.27E-007 Pa (9.49E-010 mm Hg)
  Log Koa (Koawin est  ): 18.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.7 
       Octanol/air (Koa) model:  7.73E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 332.8545 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.137 Min
   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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.161E+007
      Log Koc:  7.335 

 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 = 3.759 (BCF = 5745)
       log Kow used: 5.79 (estimated)

 Volatilization from Water:
    Henry LC:  4.79E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.527E+011  hours   (1.053E+010 days)
    Half-Life from Model Lake : 2.757E+012  hours   (1.149E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              91.01  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.25  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       7.95e-006       0.771        1000       
   Water     1.48            4.32e+003    1000       
   Soil      64.3            8.64e+003    1000       
   Sediment  34.2            3.89e+004    0          
     Persistence Time: 1.22e+004 hr

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