ChemSpider 2D Image | 1-(Hydroxymethyl)-17-(4-methoxyphenyl)-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 | C26H21NO4

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

  • Molecular FormulaC26H21NO4
  • Average mass411.449 Da
  • Monoisotopic mass411.147064 Da
  • ChemSpider ID2135237

More details:

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

1-(Hydroxymethyl)-17-(4-methoxyphenyl)-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-(Hydroxymethyl)-17-(4-methoxyphenyl)-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-(Hydroxyméthyl)-17-(4-méthoxyphényl)-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-(hydroxymethyl)-17-(4-methoxyphenyl)-17-azapentacyclo[6.6.5.0<2,7>.0<9,14>.0<15,19>]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione
1-(hydroxymethyl)-17-(4-methoxyphenyl)-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)

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

A1844/0077593 [DBID]
BAS 00658922 [DBID]
EU-0068639 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 687.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.9±3.0 kJ/mol
Flash Point: 369.8±31.5 °C
Index of Refraction: 1.678
Molar Refractivity: 114.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 518.53
ACD/KOC (pH 5.5): 3053.78
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 518.53
ACD/KOC (pH 7.4): 3053.79
Polar Surface Area: 67 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 60.2±3.0 dyne/cm
Molar Volume: 302.4±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-017  (Modified Grain method)
    Subcooled liquid VP: 6.53E-015 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):  135.2
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.03487 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.78E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.084E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -13.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.127
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7130
   Biowin2 (Non-Linear Model)     :   0.3511
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1048  (months      )
   Biowin4 (Primary Survey Model) :   3.2387  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0756
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3886
 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):  8.71E-013 Pa (6.53E-015 mm Hg)
  Log Koa (Koawin est  ): 15.127
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.45E+006 
       Octanol/air (Koa) model:  329 
   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 =  43.8387 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.928 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    :  1.277E+004
      Log Koc:  4.106 

 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 = -0.192 (BCF = 0.6424)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  5.78E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.055E+012  hours   (8.561E+010 days)
    Half-Life from Model Lake : 2.241E+013  hours   (9.34E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.184           5.86         1000       
   Water     38.9            1.44e+003    1000       
   Soil      60.8            2.88e+003    1000       
   Sediment  0.1             1.3e+004     0          
     Persistence Time: 1.04e+003 hr

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