ChemSpider 2D Image | 2-(4-Methoxy-benzyl)-4H-isoquinoline-1,3-dione | C17H15NO3

2-(4-Methoxy-benzyl)-4H-isoquinoline-1,3-dione

  • Molecular FormulaC17H15NO3
  • Average mass281.306 Da
  • Monoisotopic mass281.105194 Da
  • ChemSpider ID1217336

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

1,3(2H,4H)-Isoquinolinedione, 2-[(4-methoxyphenyl)methyl]- [ACD/Index Name]
2-(4-Methoxybenzyl)-1,3(2H,4H)-isochinolindion [German] [ACD/IUPAC Name]
2-(4-Méthoxybenzyl)-1,3(2H,4H)-isoquinoléinedione [French] [ACD/IUPAC Name]
2-(4-Methoxybenzyl)-1,3(2H,4H)-isoquinolinedione [ACD/IUPAC Name]
2-(4-Methoxy-benzyl)-4H-isoquinoline-1,3-dione
2-(4-Methoxybenzyl)isoquinoline-1,3(2H,4H)-dione
2-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-1,3-dione
2-[(4-methoxyphenyl)methyl]-4H-isoquinoline-1,3-dione
217493-71-5 [RN]
2-p-anisyl-4H-isoquinoline-1,3-quinone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01387659 [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: 499.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.8±3.0 kJ/mol
    Flash Point: 255.8±28.7 °C
    Index of Refraction: 1.619
    Molar Refractivity: 78.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.55
    ACD/LogD (pH 5.5): 2.71
    ACD/BCF (pH 5.5): 67.62
    ACD/KOC (pH 5.5): 710.55
    ACD/LogD (pH 7.4): 2.71
    ACD/BCF (pH 7.4): 67.62
    ACD/KOC (pH 7.4): 710.55
    Polar Surface Area: 47 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 222.6±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.78E-010  (Modified Grain method)
    Subcooled liquid VP: 4.29E-008 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):  90.42
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.132 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.957E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -8.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.368
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8002
   Biowin2 (Non-Linear Model)     :   0.8629
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4445  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4505  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0252
   Biowin6 (MITI Non-Linear Model):   0.0282
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0420
 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):  5.72E-006 Pa (4.29E-008 mm Hg)
  Log Koa (Koawin est  ): 11.368
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.524 
       Octanol/air (Koa) model:  0.0573 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.821 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.9749 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.518 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1824
      Log Koc:  3.261 

 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 = 1.321 (BCF = 20.92)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.37E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.247E+007  hours   (9.363E+005 days)
    Half-Life from Model Lake : 2.451E+008  hours   (1.021E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       0.00982         5.04         1000       
   Water     15.3            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  0.157           8.1e+003     0          
     Persistence Time: 1.64e+003 hr

    Click to predict properties on the Chemicalize site


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