ChemSpider 2D Image | 1-(Dimethoxymethyl)-17-(3-pyridinyl)-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione | C26H22N2O4

1-(Dimethoxymethyl)-17-(3-pyridinyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

  • Molecular FormulaC26H22N2O4
  • Average mass426.464 Da
  • Monoisotopic mass426.157959 Da
  • ChemSpider ID2365682

More details:






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

1-(Dimethoxymethyl)-17-(3-pyridinyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16,18-dion [German] [ACD/IUPAC Name]
1-(Dimethoxymethyl)-17-(3-pyridinyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione [ACD/IUPAC Name]
1-(Diméthoxyméthyl)-17-(3-pyridinyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadéca-2,4,6,9,11,13-hexaène-16,18-dione [French] [ACD/IUPAC Name]
1-(Dimethoxymethyl)-17-(pyridin-3-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
1-(dimethoxymethyl)-17-(3-pyridyl)-17-azapentacyclo[6.6.5.0<2,7>.0<9,14>.0<15,19>]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
1-(dimethoxymethyl)-17-(pyridin-3-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (non-preferred name)
1-(dimethoxymethyl)-17-(pyridin-3-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
331750-98-2 [RN]

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

A1807/0076375 [DBID]
BAS 00551898 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 640.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.5±3.0 kJ/mol
    Flash Point: 340.8±31.5 °C
    Index of Refraction: 1.655
    Molar Refractivity: 116.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.50
    ACD/LogD (pH 5.5): 3.65
    ACD/BCF (pH 5.5): 340.85
    ACD/KOC (pH 5.5): 2204.08
    ACD/LogD (pH 7.4): 3.69
    ACD/BCF (pH 7.4): 372.74
    ACD/KOC (pH 7.4): 2410.31
    Polar Surface Area: 69 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 59.0±3.0 dyne/cm
    Molar Volume: 317.9±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) =  1.16
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  621.30  (Adapted Stein & Brown method)
        Melting Pt (deg C):  269.26  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.23E-014  (Modified Grain method)
        Subcooled liquid VP: 2.04E-011 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):  213.3
           log Kow used: 1.16 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.1567 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.40E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.113E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.16  (KowWin est)
      Log Kaw used:  -14.008  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.168
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.4340
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7382  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.9722  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.4557
       Biowin6 (MITI Non-Linear Model):   0.0002
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8442
     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):  2.72E-009 Pa (2.04E-011 mm Hg)
      Log Koa (Koawin est  ): 15.168
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.1E+003 
           Octanol/air (Koa) model:  361 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  40.3479 E-12 cm3/molecule-sec
          Half-Life =     0.265 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.181 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       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    :  1.047E+004
          Log Koc:  4.020 
    
     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 = 0.195 (BCF = 1.565)
           log Kow used: 1.16 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.4E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.038E+012  hours   (2.099E+011 days)
        Half-Life from Model Lake : 5.496E+013  hours   (2.29E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.90  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.81  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       0.00015         6.36         1000       
       Water     44.7            4.32e+003    1000       
       Soil      55.2            8.64e+003    1000       
       Sediment  0.101           3.89e+004    0          
         Persistence Time: 1.78e+003 hr
    
    
    
    
                        

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